1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

2.1.2 InChI

InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14+/t21-,25-,26-,27+,28+,29-/m1/s1

2.1.3 InChI Key

LVLLALCJVJNGQQ-VCEWRGPYSA-N

2.1.4 Canonical SMILES

CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O

2.1.5 Isomeric SMILES

CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl3790

2. 134404-52-7

3. Ncgc00378634-01

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₆O₃
Molecular Weight	454.7 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	454.34469533 g/mol
Monoisotopic Mass	454.34469533 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	812
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Seocalcitol

Seocalcitol

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