(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol

C20H32O — CID 131801249

IUPAC(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
SMILESC=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C
InChIInChI=1S/C20H32O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,15-18,21H,1,8-12H2,2-5H3/t13-,15+,16-,17-,18-,20+/m1/s1
InChIKeyXABYPRBWQNEUHH-IIPJSQIGSA-N
MW288.48 g/mol
LogP4.97
Rot. Bonds1

About (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol

(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol (PubChem CID 131801249) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol.

Molecular Properties

Compound Name(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
PubChem CID131801249
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol
SMILESC=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C
InChIInChI=1S/C20H32O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,15-18,21H,1,8-12H2,2-5H3/t13-,15+,16-,17-,18-,20+/m1/s1
InChIKeyXABYPRBWQNEUHH-IIPJSQIGSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol?
The IUPAC name of (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol (CID 131801249) is (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol.
What is the SMILES notation for (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol?
The canonical SMILES for (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol is C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C.
What is the InChIKey of (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol?
The InChIKey is XABYPRBWQNEUHH-IIPJSQIGSA-N. The full InChI is InChI=1S/C20H32O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,15-18,21H,1,8-12H2,2-5H3/t13-,15+,16-,17-,18-,20+/m1/s1.
What are the key properties of (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol?
(3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol has a molecular weight of 288.48 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthren-3-ol is sourced from PubChem (CID 131801249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).