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

C25H36O6 — CID 154232005

IUPAC[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]2C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C25H36O6/c1-15(26)29-21-14-23(4)13-11-20-19(10-9-18-8-6-7-12-24(18,20)5)22(23)25(21,30-16(2)27)31-17(3)28/h8,19-22H,6-7,9-14H2,1-5H3/t19-,20+,21?,22+,23-,24+/m1/s1
InChIKeyOYYCJKGIXJCWJM-RYZNDSJNSA-N
MW432.56 g/mol
LogP4.70
Rot. Bonds3

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

[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 154232005) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID154232005
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]2C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C25H36O6/c1-15(26)29-21-14-23(4)13-11-20-19(10-9-18-8-6-7-12-24(18,20)5)22(23)25(21,30-16(2)27)31-17(3)28/h8,19-22H,6-7,9-14H2,1-5H3/t19-,20+,21?,22+,23-,24+/m1/s1
InChIKeyOYYCJKGIXJCWJM-RYZNDSJNSA-N
XLogP4.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
CID 154085877
1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154216845
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 152652399
(8S,9S,10R,13S,14R)-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 141221987
[(6R)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 23644996
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 14777455

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 154232005) is [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1C[C@@]2(C)CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]2C1(OC(C)=O)OC(C)=O.
What is the InChIKey of [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is OYYCJKGIXJCWJM-RYZNDSJNSA-N. The full InChI is InChI=1S/C25H36O6/c1-15(26)29-21-14-23(4)13-11-20-19(10-9-18-8-6-7-12-24(18,20)5)22(23)25(21,30-16(2)27)31-17(3)28/h8,19-22H,6-7,9-14H2,1-5H3/t19-,20+,21?,22+,23-,24+/m1/s1.
What are the key properties of [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 154232005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).