4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol

C31H56O2 — CID 143591191

IUPAC4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol
SMILESC=C(C)C(CC)C1C2CCC3C(C)(CCC(C)O)C(CC)CCC3(C)[C@]2(C)CCC1(C)CO
InChIInChI=1S/C31H56O2/c1-10-23-15-17-31(9)26(29(23,7)16-14-22(5)33)13-12-25-27(24(11-2)21(3)4)28(6,20-32)18-19-30(25,31)8/h22-27,32-33H,3,10-20H2,1-2,4-9H3/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?/m1/s1
InChIKeyGAVAVOGIWRZMHS-QWDWMDCYSA-N
MW460.79 g/mol
LogP8.02
Rot. Bonds8

About 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol

4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol (PubChem CID 143591191) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol
PubChem CID143591191
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol
SMILESC=C(C)C(CC)C1C2CCC3C(C)(CCC(C)O)C(CC)CCC3(C)[C@]2(C)CCC1(C)CO
InChIInChI=1S/C31H56O2/c1-10-23-15-17-31(9)26(29(23,7)16-14-22(5)33)13-12-25-27(24(11-2)21(3)4)28(6,20-32)18-19-30(25,31)8/h22-27,32-33H,3,10-20H2,1-2,4-9H3/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?/m1/s1
InChIKeyGAVAVOGIWRZMHS-QWDWMDCYSA-N
XLogP8.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol 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

(+)-Erythrodiol
CID 101761
Uvaol
CID 92802
Maniladiol
CID 397934
Kaurenol
CID 443465
(1R,4aR,4bS,10aR)-1,2,3,4,4a,4b,5,6,7,9,10,10a-Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanol
CID 21117614
Taraxasterol
CID 115250
Albicanol
CID 171360
ent-Kaurenol
CID 24883422
(3S,6aR,6bS,8aR,9R,14bR)-4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picene-3,9-diol
CID 124061
1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)-
CID 15586712
Baruol
CID 25203718
ent-Kaur-16-en-19-ol
CID 101289732

Frequently Asked Questions

What is the IUPAC name of 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol?
The IUPAC name of 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol (CID 143591191) is 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol.
What is the SMILES notation for 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol?
The canonical SMILES for 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol is C=C(C)C(CC)C1C2CCC3C(C)(CCC(C)O)C(CC)CCC3(C)[C@]2(C)CCC1(C)CO.
What is the InChIKey of 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol?
The InChIKey is GAVAVOGIWRZMHS-QWDWMDCYSA-N. The full InChI is InChI=1S/C31H56O2/c1-10-23-15-17-31(9)26(29(23,7)16-14-22(5)33)13-12-25-27(24(11-2)21(3)4)28(6,20-32)18-19-30(25,31)8/h22-27,32-33H,3,10-20H2,1-2,4-9H3/t22?,23?,24?,25?,26?,27?,28?,29?,30-,31?/m1/s1.
What are the key properties of 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol?
4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol has a molecular weight of 460.79 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4bR)-2-ethyl-7-(hydroxymethyl)-1,4a,4b,7-tetramethyl-8-[(3R)-2-methylpent-1-en-3-yl]-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]butan-2-ol is sourced from PubChem (CID 143591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).