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

C21H28O4 — CID 57157889

IUPAC(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)C(=O)C(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-10-17(23)18(24)19(25)21(12,3)16(13)8-9-20(14,15)2/h10,13-17,23H,4-9H2,1-3H3/t13-,14+,15-,16-,17?,20+,21-/m0/s1
InChIKeyUONTZKCJZMLUGE-QNEXZXHXSA-N
MW344.45 g/mol
LogP2.87
Rot. Bonds1

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

(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione (PubChem CID 57157889) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione
PubChem CID57157889
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)C(=O)C(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-10-17(23)18(24)19(25)21(12,3)16(13)8-9-20(14,15)2/h10,13-17,23H,4-9H2,1-3H3/t13-,14+,15-,16-,17?,20+,21-/m0/s1
InChIKeyUONTZKCJZMLUGE-QNEXZXHXSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(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,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
(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
1-(3-amino-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 129162391
(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;methanol
CID 174862256
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8S,9S,10R,13S,14S,17S)-17-acetyl-2,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22213208

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione (CID 57157889) is (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)C(=O)C(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione?
The InChIKey is UONTZKCJZMLUGE-QNEXZXHXSA-N. The full InChI is InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-10-17(23)18(24)19(25)21(12,3)16(13)8-9-20(14,15)2/h10,13-17,23H,4-9H2,1-3H3/t13-,14+,15-,16-,17?,20+,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione?
(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione has a molecular weight of 344.45 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione is sourced from PubChem (CID 57157889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).