(3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one

C29H48N2O2 — CID 162945563

IUPAC(3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
SMILESCC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CC[C@@H]([C@@H](C)N(C)C)[C@@]5(C)CC[C@@H]43)C2=O)C1=O
InChIInChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,23+,24+,25+,28-,29-/m1/s1
InChIKeyMHFGHEARXPBTQH-ILXABUJOSA-N
MW456.72 g/mol
LogP5.26
Rot. Bonds4

About (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one

(3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one (PubChem CID 162945563) has the molecular formula C29H48N2O2 and a molecular weight of 456.72 g/mol. Its IUPAC name is (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
PubChem CID162945563
Molecular FormulaC29H48N2O2
Molecular Weight456.72 g/mol
Exact Mass456.37
IUPAC Name(3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
SMILESCC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CC[C@@H]([C@@H](C)N(C)C)[C@@]5(C)CC[C@@H]43)C2=O)C1=O
InChIInChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,23+,24+,25+,28-,29-/m1/s1
InChIKeyMHFGHEARXPBTQH-ILXABUJOSA-N
XLogP5.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one with MolForge

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Related Compounds

(3R)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 162945561
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 5321818
17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 633004
(3R)-1-[(5R,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 100916588
(3R)-1-[(5S,8R,9S,10R,13S,14S,16R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
CID 163185780
(E)-N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 5321129
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
N-[(3R,4S,5R,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
CID 163015560
(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-methylidene-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10000951
N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 162934404
N-[(3S,5R,8R,9S,10S,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 162934405
(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 14734741

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one?
The IUPAC name of (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one (CID 162945563) is (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one?
The canonical SMILES for (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one is CC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CC[C@@H]([C@@H](C)N(C)C)[C@@]5(C)CC[C@@H]43)C2=O)C1=O.
What is the InChIKey of (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one?
The InChIKey is MHFGHEARXPBTQH-ILXABUJOSA-N. The full InChI is InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,23+,24+,25+,28-,29-/m1/s1.
What are the key properties of (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one?
(3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one has a molecular weight of 456.72 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S,5R,8S,9S,10R,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one is sourced from PubChem (CID 162945563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).