(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol

C27H44O4 — CID 91595395

IUPAC(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol
SMILESC=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)C1CC[C@]2(O)[C@@](C)(O)CC(O)CC(C)C
InChIInChI=1S/C27H44O4/c1-18(2)15-23(29)17-26(5,30)27(31)14-12-24-20(7-6-13-25(24,27)4)9-10-21-16-22(28)11-8-19(21)3/h9-10,18,22-24,28-31H,3,6-8,11-17H2,1-2,4-5H3/t22-,23?,24?,25-,26-,27+/m0/s1
InChIKeyZJUNHUPDSKVTTN-NMWBKMDRSA-N
MW432.65 g/mol
LogP4.82
Rot. Bonds6

About (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol

(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol (PubChem CID 91595395) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol.

Molecular Properties

Compound Name(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol
PubChem CID91595395
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol
SMILESC=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)C1CC[C@]2(O)[C@@](C)(O)CC(O)CC(C)C
InChIInChI=1S/C27H44O4/c1-18(2)15-23(29)17-26(5,30)27(31)14-12-24-20(7-6-13-25(24,27)4)9-10-21-16-22(28)11-8-19(21)3/h9-10,18,22-24,28-31H,3,6-8,11-17H2,1-2,4-5H3/t22-,23?,24?,25-,26-,27+/m0/s1
InChIKeyZJUNHUPDSKVTTN-NMWBKMDRSA-N
XLogP4.82
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-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

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
CID 13072271
6-[(4E)-4-[(2Z)-2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
CID 167996249
1-[(1R,3aS,4E,7aS)-1-hydroxy-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethanone
CID 87308885
(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3,5-triol
CID 5283759
(3R)-6-[(4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 131769915
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 5283748
(3R,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 10341875
(6R)-6-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 71308137
(3S,6R)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 176520107
6-[4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 1590
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 171037340
cis-(1R,3R,5Z)-5-[2-[(1S,7aS)-1-[(2S)-2,4-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol?
The IUPAC name of (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol (CID 91595395) is (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol.
What is the SMILES notation for (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol?
The canonical SMILES for (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol is C=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)C1CC[C@]2(O)[C@@](C)(O)CC(O)CC(C)C.
What is the InChIKey of (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol?
The InChIKey is ZJUNHUPDSKVTTN-NMWBKMDRSA-N. The full InChI is InChI=1S/C27H44O4/c1-18(2)15-23(29)17-26(5,30)27(31)14-12-24-20(7-6-13-25(24,27)4)9-10-21-16-22(28)11-8-19(21)3/h9-10,18,22-24,28-31H,3,6-8,11-17H2,1-2,4-5H3/t22-,23?,24?,25-,26-,27+/m0/s1.
What are the key properties of (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol?
(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol has a molecular weight of 432.65 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol is sourced from PubChem (CID 91595395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).