(4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol

C21H32O3 — CID 14827260

IUPAC(4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
InChIInChI=1S/C21H32O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,15-16,22-23H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1
InChIKeyHCQUMJYLWCSLLR-QYWGDWMGSA-N
MW332.48 g/mol
LogP5.05
Rot. Bonds2

About (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol

(4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol (PubChem CID 14827260) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol.

Molecular Properties

Compound Name(4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol
PubChem CID14827260
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
InChIInChI=1S/C21H32O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,15-16,22-23H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1
InChIKeyHCQUMJYLWCSLLR-QYWGDWMGSA-N
XLogP5.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol?
The IUPAC name of (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol (CID 14827260) is (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol.
What is the SMILES notation for (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol?
The canonical SMILES for (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol is COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O.
What is the InChIKey of (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol?
The InChIKey is HCQUMJYLWCSLLR-QYWGDWMGSA-N. The full InChI is InChI=1S/C21H32O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,15-16,22-23H,7-9,11H2,1-6H3/t15-,16-,21-/m0/s1.
What are the key properties of (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol?
(4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol has a molecular weight of 332.48 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,10S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,10-diol is sourced from PubChem (CID 14827260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).