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    Calteridol Calcium

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 121915-83-1, Rph56vwa1a, Sq 33,248, Sq-33248, Calteridol calcium (usan), Calteridol calcium [usan]
    Molecular Formula
    C34H58Ca3N8O14
    Molecular Weight
    923.1  g/mol
    InChI Key
    LIUKFIPDXXYGSI-UHFFFAOYSA-H
    FDA UNII
    RPH56VWA1A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tricalcium;2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
    2.1.2 InChI
    InChI=1S/2C17H32N4O7.3Ca/c2*1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;;;/h2*14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);;;/q;;3*+2/p-6
    2.1.3 InChI Key
    LIUKFIPDXXYGSI-UHFFFAOYSA-H
    2.1.4 Canonical SMILES
    CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    RPH56VWA1A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 121915-83-1

    2. Rph56vwa1a

    3. Sq 33,248

    4. Sq-33248

    5. Calteridol Calcium (usan)

    6. Calteridol Calcium [usan]

    7. Tricalcium;2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

    8. Unii-rph56vwa1a

    9. Calteridol Calcium [usan:ban]

    10. Calteridol Calcium [ii]

    11. Chembl2106555

    12. Calteridol Calcium [vandf]

    13. Calteridol Calcium [who-dd]

    14. (+-)-calcium Bis((10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-))calciate(1-))

    15. D03320

    16. Q27288232

    17. (+/-)-calcium Bis((10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-))calciate(1-))

    18. Calciate(1-), (10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-n(sup 1),n(sup 4),n(sup 7),n(sup 10),o(sup 1),o(sup 4),o(sup 7),o(sup 10))-, Calcium (2:1)

    19. Calciate(1-), (10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-n(sup 1),n(sup 4,n(sup 7),n(sup 10),o(sup 1),o(sup 4),o(sup 7),o(sup 10))-, Calcium (2:1)

    2.4 Create Date
    2006-11-22
    3 Chemical and Physical Properties
    Molecular Weight 923.1 g/mol
    Molecular Formula C34H58Ca3N8O14
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count10
    Exact Mass922.2950211 g/mol
    Monoisotopic Mass922.2950211 g/mol
    Topological Polar Surface Area307 Ų
    Heavy Atom Count59
    Formal Charge0
    Complexity471
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5