(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione

C21H30O4 — CID 123864114

IUPAC(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
SMILESCC(=O)[C@]1(O)CC[C@@]2(C)C(CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H30O4/c1-12(22)21(25)9-8-19(2)13(11-21)10-16(23)18-14-4-5-17(24)20(14,3)7-6-15(18)19/h13-15,18,25H,4-11H2,1-3H3/t13?,14-,15-,18-,19-,20-,21-/m0/s1
InChIKeyGMNWUCIHNJTZDW-GRLWFMMCSA-N
MW346.47 g/mol
LogP3.10
Rot. Bonds1

About (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione

(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione (PubChem CID 123864114) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
PubChem CID123864114
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
SMILESCC(=O)[C@]1(O)CC[C@@]2(C)C(CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H30O4/c1-12(22)21(25)9-8-19(2)13(11-21)10-16(23)18-14-4-5-17(24)20(14,3)7-6-15(18)19/h13-15,18,25H,4-11H2,1-3H3/t13?,14-,15-,18-,19-,20-,21-/m0/s1
InChIKeyGMNWUCIHNJTZDW-GRLWFMMCSA-N
XLogP3.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione with MolForge

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Related Compounds

(3S,5R,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 124916514
[(3R,5R,8S,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163029825
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 99566455
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 124916819
(3R,8R,9S,10S,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 91521124

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione (CID 123864114) is (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione is CC(=O)[C@]1(O)CC[C@@]2(C)C(CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is GMNWUCIHNJTZDW-GRLWFMMCSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(22)21(25)9-8-19(2)13(11-21)10-16(23)18-14-4-5-17(24)20(14,3)7-6-15(18)19/h13-15,18,25H,4-11H2,1-3H3/t13?,14-,15-,18-,19-,20-,21-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 346.47 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 123864114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).