(2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

C21H34O3 — CID 122182585

IUPAC(2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C21H34O3/c1-13(2)21(24-6)10-7-15-14(12-21)16(22)11-17-19(3,4)18(23)8-9-20(15,17)5/h12-13,15,17-18,23H,7-11H2,1-6H3/t15-,17-,18-,20+,21+/m1/s1
InChIKeyLPYIFWOTSGRWLD-WLJLVMMNSA-N
MW334.50 g/mol
LogP4.14
Rot. Bonds2

About (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one

(2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (PubChem CID 122182585) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID122182585
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
SMILESCO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C21H34O3/c1-13(2)21(24-6)10-7-15-14(12-21)16(22)11-17-19(3,4)18(23)8-9-20(15,17)5/h12-13,15,17-18,23H,7-11H2,1-6H3/t15-,17-,18-,20+,21+/m1/s1
InChIKeyLPYIFWOTSGRWLD-WLJLVMMNSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one 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 (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one (CID 122182585) is (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is CO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1.
What is the InChIKey of (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
The InChIKey is LPYIFWOTSGRWLD-WLJLVMMNSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(2)21(24-6)10-7-15-14(12-21)16(22)11-17-19(3,4)18(23)8-9-20(15,17)5/h12-13,15,17-18,23H,7-11H2,1-6H3/t15-,17-,18-,20+,21+/m1/s1.
What are the key properties of (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one?
(2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one has a molecular weight of 334.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,4bS,7R,10aS)-2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 122182585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).