(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

C23H27NO — CID 155679773

IUPAC(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
SMILESC[C@]12CCC(c3ccc[nH]3)=CC1=CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H27NO/c1-22-11-9-15(20-4-3-13-24-20)14-16(22)5-6-17-18-7-8-21(25)23(18,2)12-10-19(17)22/h3-5,10,13-14,17-18,24H,6-9,11-12H2,1-2H3/t17-,18-,22-,23-/m0/s1
InChIKeyFUZDTEUOYGFOMY-PTRHGPIFSA-N
MW333.48 g/mol
LogP5.46
Rot. Bonds1

About (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

(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 (PubChem CID 155679773) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155679773
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(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
SMILESC[C@]12CCC(c3ccc[nH]3)=CC1=CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H27NO/c1-22-11-9-15(20-4-3-13-24-20)14-16(22)5-6-17-18-7-8-21(25)23(18,2)12-10-19(17)22/h3-5,10,13-14,17-18,24H,6-9,11-12H2,1-2H3/t17-,18-,22-,23-/m0/s1
InChIKeyFUZDTEUOYGFOMY-PTRHGPIFSA-N
XLogP5.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-hydroxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 86032711
(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,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
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 140975485
(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
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
(10S,13S)-10,13-dimethyl-4-sulfanylidene-1,2,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91928731

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(c3ccc[nH]3)=CC1=CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is FUZDTEUOYGFOMY-PTRHGPIFSA-N. The full InChI is InChI=1S/C23H27NO/c1-22-11-9-15(20-4-3-13-24-20)14-16(22)5-6-17-18-7-8-21(25)23(18,2)12-10-19(17)22/h3-5,10,13-14,17-18,24H,6-9,11-12H2,1-2H3/t17-,18-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.48 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155679773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).