(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C22H30O4 — CID 154427627

IUPAC(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C(O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C22H30O4/c1-12-10-14-15-4-5-17(19(24)20(25)26)21(15,2)9-7-16(14)22(3)8-6-13(23)11-18(12)22/h6,8,11-12,14-17,20,25-26H,4-5,7,9-10H2,1-3H3/t12-,14-,15-,16-,17+,21-,22+/m0/s1
InChIKeyKRWRKBGCHCCZGL-KXSVHEDMSA-N
MW358.48 g/mol
LogP3.04
Rot. Bonds2

About (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154427627) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID154427627
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C(O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C22H30O4/c1-12-10-14-15-4-5-17(19(24)20(25)26)21(15,2)9-7-16(14)22(3)8-6-13(23)11-18(12)22/h6,8,11-12,14-17,20,25-26H,4-5,7,9-10H2,1-3H3/t12-,14-,15-,16-,17+,21-,22+/m0/s1
InChIKeyKRWRKBGCHCCZGL-KXSVHEDMSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8S,9S,10R,11S,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 175674763
(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70617105
[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate
CID 56605655
(6S,9S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142985073
11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123833077
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] 2-methylpropanoate
CID 141078510
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] propanoate
CID 163670579
acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220879
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59331906
(6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 175156142
(6S,8S,9S,10R,13S,14S,16R,17S)-6-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 102174752
(3S,3aS,5aS,6R,8aS,8bS)-3-acetyl-3',3a-dimethylspiro[1,2,3,4,5,5a,7,8,8a,8b-decahydro-as-indacene-6,4'-cyclohexa-2,5-diene]-1'-one
CID 132918690

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 154427627) is (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C(O)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KRWRKBGCHCCZGL-KXSVHEDMSA-N. The full InChI is InChI=1S/C22H30O4/c1-12-10-14-15-4-5-17(19(24)20(25)26)21(15,2)9-7-16(14)22(3)8-6-13(23)11-18(12)22/h6,8,11-12,14-17,20,25-26H,4-5,7,9-10H2,1-3H3/t12-,14-,15-,16-,17+,21-,22+/m0/s1.
What are the key properties of (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.48 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154427627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).