(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

C21H28O2 — CID 13319641

IUPAC(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)[C@@H](C)C[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H28O2/c1-13-11-18-16-6-5-14-12-15(23-4)7-9-20(14,2)17(16)8-10-21(18,3)19(13)22/h5,8,12-13,16,18H,6-7,9-11H2,1-4H3/t13-,16+,18-,20-,21-/m0/s1
InChIKeySGSUUNBDMLIDDG-PIMDKEQPSA-N
MW312.45 g/mol
LogP4.82
Rot. Bonds1

About (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 13319641) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID13319641
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)[C@@H](C)C[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H28O2/c1-13-11-18-16-6-5-14-12-15(23-4)7-9-20(14,2)17(16)8-10-21(18,3)19(13)22/h5,8,12-13,16,18H,6-7,9-11H2,1-4H3/t13-,16+,18-,20-,21-/m0/s1
InChIKeySGSUUNBDMLIDDG-PIMDKEQPSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,12,14-hexahydrocyclopenta[a]phenanthren-17-one
CID 58834217
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
CID 142813084
(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 175090216
(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
CID 143903480
3-hydroxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 86032711
ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 58834272
(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70387644
(8S,10R,13S,14S)-10,13-dimethyl-3-(1H-pyrrol-2-yl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 155679773
5-methoxy-7a-methyl-6,7-dihydro-2H-inden-1-one
CID 13033863
(8S,10R,13S,14S)-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 54235745
(8S,10S,13S,14S,16R)-17-[2-(benzenesulfinyl)-1-methoxyethylidene]-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70636912
(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
CID 70313955

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (CID 13319641) is (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is COC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(=O)[C@@H](C)C[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is SGSUUNBDMLIDDG-PIMDKEQPSA-N. The full InChI is InChI=1S/C21H28O2/c1-13-11-18-16-6-5-14-12-15(23-4)7-9-20(14,2)17(16)8-10-21(18,3)19(13)22/h5,8,12-13,16,18H,6-7,9-11H2,1-4H3/t13-,16+,18-,20-,21-/m0/s1.
What are the key properties of (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 312.45 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 13319641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).