(4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one

C20H32O2 — CID 70935829

IUPAC(4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one
SMILESCCCC1C(OC)=CCC2C1CCC1(C)C(=O)CCC(C)C21
InChIInChI=1S/C20H32O2/c1-5-6-15-14-11-12-20(3)18(21)10-7-13(2)19(20)16(14)8-9-17(15)22-4/h9,13-16,19H,5-8,10-12H2,1-4H3
InChIKeyBKXFHVOPXZPRQL-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.98
Rot. Bonds3

About (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one

(4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one (PubChem CID 70935829) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one.

Molecular Properties

Compound Name(4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one
PubChem CID70935829
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one
SMILESCCCC1C(OC)=CCC2C1CCC1(C)C(=O)CCC(C)C21
InChIInChI=1S/C20H32O2/c1-5-6-15-14-11-12-20(3)18(21)10-7-13(2)19(20)16(14)8-9-17(15)22-4/h9,13-16,19H,5-8,10-12H2,1-4H3
InChIKeyBKXFHVOPXZPRQL-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one?
The IUPAC name of (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one (CID 70935829) is (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one.
What is the SMILES notation for (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one?
The canonical SMILES for (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one is CCCC1C(OC)=CCC2C1CCC1(C)C(=O)CCC(C)C21.
What is the InChIKey of (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one?
The InChIKey is BKXFHVOPXZPRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-6-15-14-11-12-20(3)18(21)10-7-13(2)19(20)16(14)8-9-17(15)22-4/h9,13-16,19H,5-8,10-12H2,1-4H3.
What are the key properties of (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one?
(4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-methoxy-4,10a-dimethyl-8-propyl-2,3,4,4a,4b,5,8,8a,9,10-decahydrophenanthren-1-one is sourced from PubChem (CID 70935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).