(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C25H39NO — CID 91278013

IUPAC(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C=CC3CNC3)CC12
InChIInChI=1S/C25H39NO/c1-16-12-19-20-6-7-23(27)25(20,3)11-9-21(19)24(2)10-8-17(13-22(16)24)4-5-18-14-26-15-18/h4-5,16-22,26H,6-15H2,1-3H3/t16-,17+,19-,20-,21-,22?,24+,25-/m0/s1
InChIKeyIGDLQGYTFQIFMD-HCDFSFLXSA-N
MW369.59 g/mol
LogP5.24
Rot. Bonds2

About (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 91278013) has the molecular formula C25H39NO and a molecular weight of 369.59 g/mol. Its IUPAC name is (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID91278013
Molecular FormulaC25H39NO
Molecular Weight369.59 g/mol
Exact Mass369.30
IUPAC Name(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C=CC3CNC3)CC12
InChIInChI=1S/C25H39NO/c1-16-12-19-20-6-7-23(27)25(20,3)11-9-21(19)24(2)10-8-17(13-22(16)24)4-5-18-14-26-15-18/h4-5,16-22,26H,6-15H2,1-3H3/t16-,17+,19-,20-,21-,22?,24+,25-/m0/s1
InChIKeyIGDLQGYTFQIFMD-HCDFSFLXSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 69014127
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 90736949
(3R,7R,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-7,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90878579
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(3Z,6S,10R,13S)-3-[2-(azetidin-3-yl)ethylidene]-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 166581516
(3E,6S,10R,13S)-3-[2-(azetidin-3-yl)ethylidene]-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 166581554
(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69133987
(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 141192405
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 91604929
(3R,5S,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-5-hydroxy-10,13-dimethyl-7-methylidene-1,2,3,4,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24764810
(5S,6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54034869

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 91278013) is (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](C=CC3CNC3)CC12.
What is the InChIKey of (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is IGDLQGYTFQIFMD-HCDFSFLXSA-N. The full InChI is InChI=1S/C25H39NO/c1-16-12-19-20-6-7-23(27)25(20,3)11-9-21(19)24(2)10-8-17(13-22(16)24)4-5-18-14-26-15-18/h4-5,16-22,26H,6-15H2,1-3H3/t16-,17+,19-,20-,21-,22?,24+,25-/m0/s1.
What are the key properties of (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 369.59 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91278013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).