(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H30O5 — CID 56625887

IUPAC(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C(O)C=C=O)CC[C@@H]12
InChIInChI=1S/C23H30O5/c1-22-9-6-15(26)12-14(22)2-3-16-17(22)7-10-23(21(28)8-11-24)18(16)4-5-19(23)20(27)13-25/h8,12,16-19,21,25,28H,2-7,9-10,13H2,1H3/t16-,17+,18+,19-,21?,22+,23-/m1/s1
InChIKeyDFCLOMJDFARUBH-FKULJHAJSA-N
MW386.49 g/mol
LogP2.42
Rot. Bonds4

About (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56625887) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID56625887
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C(O)C=C=O)CC[C@@H]12
InChIInChI=1S/C23H30O5/c1-22-9-6-15(26)12-14(22)2-3-16-17(22)7-10-23(21(28)8-11-24)18(16)4-5-19(23)20(27)13-25/h8,12,16-19,21,25,28H,2-7,9-10,13H2,1H3/t16-,17+,18+,19-,21?,22+,23-/m1/s1
InChIKeyDFCLOMJDFARUBH-FKULJHAJSA-N
XLogP2.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20566908
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 138734485
(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
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(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
CID 163196495
17-(2,2-dihydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77300204
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 56625887) is (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C(O)C=C=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DFCLOMJDFARUBH-FKULJHAJSA-N. The full InChI is InChI=1S/C23H30O5/c1-22-9-6-15(26)12-14(22)2-3-16-17(22)7-10-23(21(28)8-11-24)18(16)4-5-19(23)20(27)13-25/h8,12,16-19,21,25,28H,2-7,9-10,13H2,1H3/t16-,17+,18+,19-,21?,22+,23-/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 386.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56625887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).