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

C27H38O6 — CID 70388100

IUPAC[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C27H38O6/c1-15-11-19(30)12-18-7-8-20-22(27(15,18)5)9-10-26(4)24(33-17(3)29)13-21(25(20)26)23(14-31-6)32-16(2)28/h11-12,20-25H,7-10,13-14H2,1-6H3/t20-,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyKYFGQGDGEUXBSA-DZCVVQAMSA-N
MW458.60 g/mol
LogP4.42
Rot. Bonds5

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

[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70388100) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70388100
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C27H38O6/c1-15-11-19(30)12-18-7-8-20-22(27(15,18)5)9-10-26(4)24(33-17(3)29)13-21(25(20)26)23(14-31-6)32-16(2)28/h11-12,20-25H,7-10,13-14H2,1-6H3/t20-,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyKYFGQGDGEUXBSA-DZCVVQAMSA-N
XLogP4.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1R)-2-methoxy-1-[(8R,9S,10S,13S,14R,15S)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 15612270
[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386157
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate
CID 70386200
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386017
[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate
CID 56610783
[(8R,9S,10R,13S,14S,17S)-15-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 172832245
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate
CID 70386172
1-[(15S)-1,10-dimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl]butan-2-yl acetate
CID 10111490
[(8R,9S,10R,13S,14S,17S)-1-[(3R)-3-[(2-hydroxyacetyl)amino]butyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 54513436
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70388100) is [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COC[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12.
What is the InChIKey of [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KYFGQGDGEUXBSA-DZCVVQAMSA-N. The full InChI is InChI=1S/C27H38O6/c1-15-11-19(30)12-18-7-8-20-22(27(15,18)5)9-10-26(4)24(33-17(3)29)13-21(25(20)26)23(14-31-6)32-16(2)28/h11-12,20-25H,7-10,13-14H2,1-6H3/t20-,21-,22+,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 458.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70388100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).