[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H36O5 — CID 7091660

IUPAC[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19-,20-,22+,23+,24+/m1/s1
InChIKeyUREXXQAEJYMHKC-JXTDDOELSA-N
MW404.55 g/mol
LogP3.42
Rot. Bonds3

About [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 7091660) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID7091660
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19-,20-,22+,23+,24+/m1/s1
InChIKeyUREXXQAEJYMHKC-JXTDDOELSA-N
XLogP3.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
[2-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl] acetate
CID 87976001
[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 23264008
1-[(1S,2R,4R,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 129448207
1-[(1S,2R,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11890794
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 129448208
1-[(1S,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 11890790
methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 7091660) is [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is UREXXQAEJYMHKC-JXTDDOELSA-N. The full InChI is InChI=1S/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19-,20-,22+,23+,24+/m1/s1.
What are the key properties of [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 7091660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).