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 Formula	C₃₄H₅₈Ca₃N₈O₁₄
Molecular Weight	923.1 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	10
Exact Mass	922.2950211 g/mol
Monoisotopic Mass	922.2950211 g/mol
Topological Polar Surface Area	307 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	471
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

Calteridol Calcium

Calteridol Calcium

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