(6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H30O2 — CID 23644994

IUPAC(6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCO[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIInChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13?,14?,15?,17-,19?,20?/m0/s1
InChIKeyBBWNGNWLDMFXAW-SKQDGYSZSA-N
MW302.46 g/mol
LogP4.53
Rot. Bonds1

About (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 23644994) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID23644994
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCO[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIInChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13?,14?,15?,17-,19?,20?/m0/s1
InChIKeyBBWNGNWLDMFXAW-SKQDGYSZSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 23644994) is (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CO[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12.
What is the InChIKey of (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is BBWNGNWLDMFXAW-SKQDGYSZSA-N. The full InChI is InChI=1S/C20H30O2/c1-19-10-5-4-6-16(19)17(22-3)12-13-14-7-8-18(21)20(14,2)11-9-15(13)19/h6,13-15,17H,4-5,7-12H2,1-3H3/t13?,14?,15?,17-,19?,20?/m0/s1.
What are the key properties of (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 302.46 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 23644994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).