(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one

C25H37NO4 — CID 54054826

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C(N5CCOCC5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C25H37NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h12,17-21,23,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20?,21-,23+,24-,25+/m0/s1
InChIKeyLVMTWPWBCLIQGC-XHZHCSSXSA-N
MW415.57 g/mol
LogP3.01
Rot. Bonds2

About (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one

(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 54054826) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
PubChem CID54054826
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C(N5CCOCC5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C25H37NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h12,17-21,23,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20?,21-,23+,24-,25+/m0/s1
InChIKeyLVMTWPWBCLIQGC-XHZHCSSXSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 54060826
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2R)-2-[(2S)-butan-2-yl]morpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 67761524
17-acetyl-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 4272416
(8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 57225807
3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 75015518
(8S,9S,10S,13S,14S,17S)-17-(2-chloroacetyl)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 57095203
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;oxolane
CID 156789649
17-acetyl-10,13-dimethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,11-trione
CID 3799600
(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 129187271
(6S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 117066110
(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one (CID 54054826) is (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C(N5CCOCC5)C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is LVMTWPWBCLIQGC-XHZHCSSXSA-N. The full InChI is InChI=1S/C25H37NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h12,17-21,23,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20?,21-,23+,24-,25+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 415.57 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 54054826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).