(4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

C40H58O2 — CID 5320650

IUPAC(4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCC[C@]32C)cc2c1CCC1C(C)(C)CCC[C@]21C
InChIInChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1
InChIKeyRFUVOURUUJLQSB-QFFMKFBWSA-N
MW570.90 g/mol
LogP11.07
Rot. Bonds3

About (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

(4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (PubChem CID 5320650) has the molecular formula C40H58O2 and a molecular weight of 570.90 g/mol. Its IUPAC name is (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
PubChem CID5320650
Molecular FormulaC40H58O2
Molecular Weight570.90 g/mol
Exact Mass570.44
IUPAC Name(4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCC[C@]32C)cc2c1CCC1C(C)(C)CCC[C@]21C
InChIInChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1
InChIKeyRFUVOURUUJLQSB-QFFMKFBWSA-N
XLogP11.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-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

Frequently Asked Questions

What is the IUPAC name of (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The IUPAC name of (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (CID 5320650) is (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.
What is the SMILES notation for (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The canonical SMILES for (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCC[C@]32C)cc2c1CCC1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The InChIKey is RFUVOURUUJLQSB-QFFMKFBWSA-N. The full InChI is InChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1.
What are the key properties of (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
(4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol has a molecular weight of 570.90 g/mol, XLogP of 11.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is sourced from PubChem (CID 5320650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).