BIV

21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)

Created:	2006-06-20
Last modified:	2021-03-01

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6 entries where BIV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	90
Chiral Atom Count	5
Bond Count	92
Aromatic Bond Count	0

2D diagram of BIV

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Chemical Component Summary
Name	21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
Synonyms	GEMINI
Systematic Name (OpenEye OEToolkits)	(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethyl-undecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula	C₃₂ H₅₄ O₄
Molecular Weight	502.769
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(CCCC(O)(C)C)CCCC(O)(C)C)CCC12)CC(O)C3
SMILES	CACTVS	3.385	CC(C)(O)CCCC(CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES	OpenEye OEToolkits	1.7.5	CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)CCCC(C)(C)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
Canonical SMILES	OpenEye OEToolkits	1.7.5	C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(CCCC(C)(C)O)CCCC(C)(C)O
InChI	InChI	1.03	InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1
InChIKey	InChI	1.03	WTQXZYVWLNPNEX-LKUPKUSPSA-N

Related Resource References

Resource Name	Reference
PubChem	10436120
ChEMBL	CHEMBL94219

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