[(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

C23H32O5 — CID 163029825

IUPAC[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H32O5/c1-13(24)23(28-14(2)25)10-9-21(3)15(12-23)11-18(26)20-16-5-6-19(27)22(16,4)8-7-17(20)21/h15-17,20H,5-12H2,1-4H3/t15-,16+,17-,20+,21-,22-,23+/m0/s1
InChIKeyOTUOJBDLVLSQSL-RDVBVLFPSA-N
MW388.50 g/mol
LogP3.67
Rot. Bonds2

About [(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

[(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 (PubChem CID 163029825) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163029825
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H32O5/c1-13(24)23(28-14(2)25)10-9-21(3)15(12-23)11-18(26)20-16-5-6-19(27)22(16,4)8-7-17(20)21/h15-17,20H,5-12H2,1-4H3/t15-,16+,17-,20+,21-,22-,23+/m0/s1
InChIKeyOTUOJBDLVLSQSL-RDVBVLFPSA-N
XLogP3.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[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
(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
(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
[(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
(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
(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
(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,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-[(3R,5R,8R,9S,10S,13R,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 11868090
[2-[(3S,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 71620659
[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 124768962

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is OTUOJBDLVLSQSL-RDVBVLFPSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)23(28-14(2)25)10-9-21(3)15(12-23)11-18(26)20-16-5-6-19(27)22(16,4)8-7-17(20)21/h15-17,20H,5-12H2,1-4H3/t15-,16+,17-,20+,21-,22-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.50 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163029825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).