[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H34O6 — CID 15126724

IUPAC[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C24H34O6/c1-14-11-19-18-6-5-16-12-17(26)7-8-21(16,3)23(18,28)10-9-22(19,4)24(14,29)20(27)13-30-15(2)25/h12,14,18-19,28-29H,5-11,13H2,1-4H3/t14-,18-,19-,21-,22-,23+,24-/m0/s1
InChIKeyPEHJBNWWPWPBPP-JYZPQWIYSA-N
MW418.53 g/mol
LogP2.74
Rot. Bonds3

About [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 15126724) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID15126724
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C24H34O6/c1-14-11-19-18-6-5-16-12-17(26)7-8-21(16,3)23(18,28)10-9-22(19,4)24(14,29)20(27)13-30-15(2)25/h12,14,18-19,28-29H,5-11,13H2,1-4H3/t14-,18-,19-,21-,22-,23+,24-/m0/s1
InChIKeyPEHJBNWWPWPBPP-JYZPQWIYSA-N
XLogP2.74
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22814328
[2-[(2S,10S,11S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxo-3,4-ditritio-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 10319969
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594268
[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 166764359
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22793387
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
[2-(9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 15595706
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 15126724) is [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is PEHJBNWWPWPBPP-JYZPQWIYSA-N. The full InChI is InChI=1S/C24H34O6/c1-14-11-19-18-6-5-16-12-17(26)7-8-21(16,3)23(18,28)10-9-22(19,4)24(14,29)20(27)13-30-15(2)25/h12,14,18-19,28-29H,5-11,13H2,1-4H3/t14-,18-,19-,21-,22-,23+,24-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 418.53 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 15126724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).