[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

C23H34O5 — CID 162870877

IUPAC[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](O)C[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]12
InChIInChI=1S/C23H34O5/c1-12(24)15-7-8-16-14-5-6-18-21(28-13(2)25)20(27)19(26)11-23(18,4)17(14)9-10-22(15,16)3/h7,14,16-21,26-27H,5-6,8-11H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22-,23-/m1/s1
InChIKeyHVJNKDNXBZAINT-HAEIOEHTSA-N
MW390.52 g/mol
LogP3.03
Rot. Bonds2

About [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 162870877) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID162870877
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](O)C[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]12
InChIInChI=1S/C23H34O5/c1-12(24)15-7-8-16-14-5-6-18-21(28-13(2)25)20(27)19(26)11-23(18,4)17(14)9-10-22(15,16)3/h7,14,16-21,26-27H,5-6,8-11H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22-,23-/m1/s1
InChIKeyHVJNKDNXBZAINT-HAEIOEHTSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate with MolForge

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Related Compounds

1-[(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
acetic acid;1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 175762663
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
[(2R,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162965242
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10525868
[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
[(3R,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7079271
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 102333327

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate (CID 162870877) is [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](O)C[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]12.
What is the InChIKey of [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is HVJNKDNXBZAINT-HAEIOEHTSA-N. The full InChI is InChI=1S/C23H34O5/c1-12(24)15-7-8-16-14-5-6-18-21(28-13(2)25)20(27)19(26)11-23(18,4)17(14)9-10-22(15,16)3/h7,14,16-21,26-27H,5-6,8-11H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22-,23-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 390.52 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 162870877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).