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

C21H30O5 — CID 50990720

IUPAC(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(O)C3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H30O5/c1-20-6-5-11(23)7-15(20)16(24)8-12-13-3-4-14(18(26)10-22)21(13,2)9-17(25)19(12)20/h7,12-14,16-17,19,22,24-25H,3-6,8-10H2,1-2H3/t12-,13-,14+,16+,17?,19?,20-,21-/m0/s1
InChIKeyBSVNAPJPBOKGSU-WHLOFBDNSA-N
MW362.47 g/mol
LogP1.64
Rot. Bonds2

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

(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50990720) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID50990720
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC(O)C3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C21H30O5/c1-20-6-5-11(23)7-15(20)16(24)8-12-13-3-4-14(18(26)10-22)21(13,2)9-17(25)19(12)20/h7,12-14,16-17,19,22,24-25H,3-6,8-10H2,1-2H3/t12-,13-,14+,16+,17?,19?,20-,21-/m0/s1
InChIKeyBSVNAPJPBOKGSU-WHLOFBDNSA-N
XLogP1.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-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

(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68916269
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
1-[(3S,6R,8S,9S,10R,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11703007
(6R,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68596962
(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56934889
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68599191
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-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 70527419
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(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

Frequently Asked Questions

What is the IUPAC name of (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 50990720) is (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC(O)C3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO.
What is the InChIKey of (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BSVNAPJPBOKGSU-WHLOFBDNSA-N. The full InChI is InChI=1S/C21H30O5/c1-20-6-5-11(23)7-15(20)16(24)8-12-13-3-4-14(18(26)10-22)21(13,2)9-17(25)19(12)20/h7,12-14,16-17,19,22,24-25H,3-6,8-10H2,1-2H3/t12-,13-,14+,16+,17?,19?,20-,21-/m0/s1.
What are the key properties of (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 362.47 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50990720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).