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

C21H30O4 — CID 70987738

IUPAC(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@@]2(O)C3CCC4=CC(=O)CCC4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C21H30O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)18(16)17(24)11-20(15,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16?,17-,18-,19?,20-,21-/m1/s1
InChIKeyXVNVIIRMSUKNKJ-IIWUEKDNSA-N
MW346.47 g/mol
LogP2.81
Rot. Bonds1

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

(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70987738) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70987738
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@@]2(O)C3CCC4=CC(=O)CCC4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C21H30O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)18(16)17(24)11-20(15,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16?,17-,18-,19?,20-,21-/m1/s1
InChIKeyXVNVIIRMSUKNKJ-IIWUEKDNSA-N
XLogP2.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53462152
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837
(8R,9R,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916747
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(8S,9S,10R,11R,12R,13R,14S,17S)-17-acetyl-11-hydroxy-10,12,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11954091
17-acetyl-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 618964
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 57073965

Frequently Asked Questions

What is the IUPAC name of (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70987738) is (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@@]2(O)C3CCC4=CC(=O)CCC4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XVNVIIRMSUKNKJ-IIWUEKDNSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)18(16)17(24)11-20(15,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16?,17-,18-,19?,20-,21-/m1/s1.
What are the key properties of (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 346.47 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70987738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).