(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol

C26H44O3 — CID 177492789

IUPAC(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H](/C=C/C3=C[C@@H](O)C[C@H](O)C3)CCC[C@@]12C
InChIInChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,15,18,20-24,27-29H,5-8,11-14,16-17H2,1-4H3/b10-9+/t18-,20+,21-,22-,23-,24-,26+/m1/s1
InChIKeyAPQCJVLGEBBWCF-SWXZZTRKSA-N
MW404.64 g/mol
LogP5.39
Rot. Bonds7

About (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol

(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol (PubChem CID 177492789) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
PubChem CID177492789
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H](/C=C/C3=C[C@@H](O)C[C@H](O)C3)CCC[C@@]12C
InChIInChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,15,18,20-24,27-29H,5-8,11-14,16-17H2,1-4H3/b10-9+/t18-,20+,21-,22-,23-,24-,26+/m1/s1
InChIKeyAPQCJVLGEBBWCF-SWXZZTRKSA-N
XLogP5.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-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

(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 54442465
(1S,3R,8S,9S,10R,13R,14S,17R)-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325881
(1S,3R,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 135001890
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141089759
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 102001193
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
trans-(1S,3Z,5S)-3-[(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]-5-methyl-4-methylidenecyclohexan-1-ol
CID 58723205
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853
(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169089578

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol (CID 177492789) is (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@H](/C=C/C3=C[C@@H](O)C[C@H](O)C3)CCC[C@@]12C.
What is the InChIKey of (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol?
The InChIKey is APQCJVLGEBBWCF-SWXZZTRKSA-N. The full InChI is InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,15,18,20-24,27-29H,5-8,11-14,16-17H2,1-4H3/b10-9+/t18-,20+,21-,22-,23-,24-,26+/m1/s1.
What are the key properties of (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol?
(1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol has a molecular weight of 404.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5-[(E)-2-[(1R,3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol is sourced from PubChem (CID 177492789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).