(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

C24H37NO2 — CID 166581554

IUPAC(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
SMILESC[C@]12CC/C(=C\CC3CNC3)CC1[C@@H](O)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C24H37NO2/c1-23-9-7-15(3-4-16-13-25-14-16)11-20(23)21(26)12-17-18-5-6-22(27)24(18,2)10-8-19(17)23/h3,16-21,25-26H,4-14H2,1-2H3/b15-3+/t17?,18?,19?,20?,21-,23+,24-/m0/s1
InChIKeyHVKLNGTXMIFBFU-GHCGKUKISA-N
MW371.57 g/mol
LogP4.10
Rot. Bonds2

About (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

(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 (PubChem CID 166581554) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166581554
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(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
SMILESC[C@]12CC/C(=C\CC3CNC3)CC1[C@@H](O)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C24H37NO2/c1-23-9-7-15(3-4-16-13-25-14-16)11-20(23)21(26)12-17-18-5-6-22(27)24(18,2)10-8-19(17)23/h3,16-21,25-26H,4-14H2,1-2H3/b15-3+/t17?,18?,19?,20?,21-,23+,24-/m0/s1
InChIKeyHVKLNGTXMIFBFU-GHCGKUKISA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3E,6S,10R,13S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-(2-piperidin-4-ylethylidene)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 167303420
(6S,10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-3-(2-pyrrolidin-3-ylethylidene)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 156688681
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 166581557
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(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
(8R,9R,10R,13S,14S)-4-ethyl-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68731820
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=C\CC3CNC3)CC1[C@@H](O)CC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (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?
The InChIKey is HVKLNGTXMIFBFU-GHCGKUKISA-N. The full InChI is InChI=1S/C24H37NO2/c1-23-9-7-15(3-4-16-13-25-14-16)11-20(23)21(26)12-17-18-5-6-22(27)24(18,2)10-8-19(17)23/h3,16-21,25-26H,4-14H2,1-2H3/b15-3+/t17?,18?,19?,20?,21-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.57 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166581554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).