trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H44O4S — CID 57031002

IUPACtrans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)SCCCC(C)(C)O)[C@H](O)C[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O4S/c1-17-20(14-21(28)15-23(17)29)10-9-19-8-6-12-27(5)22(19)16-24(30)25(27)18(2)32-13-7-11-26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/t18-,21+,22-,23-,24+,25-,27-/m0/s1
InChIKeyATOVGWOISLVQTM-RKPFVVLKSA-N
MW464.71 g/mol
LogP4.77
Rot. Bonds7

About trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 57031002) has the molecular formula C27H44O4S and a molecular weight of 464.71 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID57031002
Molecular FormulaC27H44O4S
Molecular Weight464.71 g/mol
Exact Mass464.30
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)SCCCC(C)(C)O)[C@H](O)C[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H44O4S/c1-17-20(14-21(28)15-23(17)29)10-9-19-8-6-12-27(5)22(19)16-24(30)25(27)18(2)32-13-7-11-26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/t18-,21+,22-,23-,24+,25-,27-/m0/s1
InChIKeyATOVGWOISLVQTM-RKPFVVLKSA-N
XLogP4.77
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.71
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
trans-(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6439173
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 169424948
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90937200
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[2-(4-hydroxy-4-methylpentoxy)propan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87924108
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308894

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 57031002) is trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)SCCCC(C)(C)O)[C@H](O)C[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ATOVGWOISLVQTM-RKPFVVLKSA-N. The full InChI is InChI=1S/C27H44O4S/c1-17-20(14-21(28)15-23(17)29)10-9-19-8-6-12-27(5)22(19)16-24(30)25(27)18(2)32-13-7-11-26(3,4)31/h9-10,18,21-25,28-31H,1,6-8,11-16H2,2-5H3/t18-,21+,22-,23-,24+,25-,27-/m0/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 464.71 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,2R,3aS,7aS)-2-hydroxy-1-[(1S)-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 57031002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).