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

C23H34O6 — CID 154114590

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate
SMILESCC(=O)OC(O)(O)C(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O6/c1-13(24)29-23(27,28)20(26)19-7-6-17-16-5-4-14-12-15(25)8-10-21(14,2)18(16)9-11-22(17,19)3/h12,16-20,26-28H,4-11H2,1-3H3/t16-,17-,18-,19+,20?,21-,22-/m0/s1
InChIKeyOWAFLMBVQIKCQE-GVWFROBISA-N
MW406.52 g/mol
LogP2.70
Rot. Bonds3

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

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate (PubChem CID 154114590) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate
PubChem CID154114590
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate
SMILESCC(=O)OC(O)(O)C(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O6/c1-13(24)29-23(27,28)20(26)19-7-6-17-16-5-4-14-12-15(25)8-10-21(14,2)18(16)9-11-22(17,19)3/h12,16-20,26-28H,4-11H2,1-3H3/t16-,17-,18-,19+,20?,21-,22-/m0/s1
InChIKeyOWAFLMBVQIKCQE-GVWFROBISA-N
XLogP2.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 67557517
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918
(8S,9S,10R,13S,14S,17S)-17-acetyl-17-deuterio-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155920670
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate (CID 154114590) is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate is CC(=O)OC(O)(O)C(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate?
The InChIKey is OWAFLMBVQIKCQE-GVWFROBISA-N. The full InChI is InChI=1S/C23H34O6/c1-13(24)29-23(27,28)20(26)19-7-6-17-16-5-4-14-12-15(25)8-10-21(14,2)18(16)9-11-22(17,19)3/h12,16-20,26-28H,4-11H2,1-3H3/t16-,17-,18-,19+,20?,21-,22-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate?
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate has a molecular weight of 406.52 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1,1,2-trihydroxyethyl] acetate is sourced from PubChem (CID 154114590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).