(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol

C20H30O2 — CID 52912457

IUPAC(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
SMILESCC(C)c1ccc2c(c1O)C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H30O2/c1-12(2)13-7-8-15-14(17(13)22)11-16(21)18-19(3,4)9-6-10-20(15,18)5/h7-8,12,16,18,21-22H,6,9-11H2,1-5H3/t16-,18+,20-/m1/s1
InChIKeyYZNPGPYMYZNIQX-IMFGXOCKSA-N
MW302.46 g/mol
LogP4.52
Rot. Bonds1

About (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol

(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol (PubChem CID 52912457) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol.

Molecular Properties

Compound Name(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
PubChem CID52912457
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
SMILESCC(C)c1ccc2c(c1O)C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H30O2/c1-12(2)13-7-8-15-14(17(13)22)11-16(21)18-19(3,4)9-6-10-20(15,18)5/h7-8,12,16,18,21-22H,6,9-11H2,1-5H3/t16-,18+,20-/m1/s1
InChIKeyYZNPGPYMYZNIQX-IMFGXOCKSA-N
XLogP4.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol 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,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol?
The IUPAC name of (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol (CID 52912457) is (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol.
What is the SMILES notation for (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol?
The canonical SMILES for (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol is CC(C)c1ccc2c(c1O)C[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol?
The InChIKey is YZNPGPYMYZNIQX-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)13-7-8-15-14(17(13)22)11-16(21)18-19(3,4)9-6-10-20(15,18)5/h7-8,12,16,18,21-22H,6,9-11H2,1-5H3/t16-,18+,20-/m1/s1.
What are the key properties of (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol?
(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol has a molecular weight of 302.46 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol is sourced from PubChem (CID 52912457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).