[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate

C25H36O6 — CID 67668397

IUPAC[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC2CC=CC(OC(C)=O)(OC(C)=O)[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C25H36O6/c1-15(26)29-21-14-18-8-6-12-25(30-16(2)27,31-17(3)28)24(18,5)20-10-13-23(4)11-7-9-19(23)22(20)21/h6,12,18-22H,7-11,13-14H2,1-5H3/t18?,19-,20-,21+,22-,23-,24-/m0/s1
InChIKeyNECKEAXQYSTNIX-XEUSUFCJSA-N
MW432.56 g/mol
LogP4.56
Rot. Bonds3

About [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate

[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 67668397) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID67668397
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC2CC=CC(OC(C)=O)(OC(C)=O)[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C25H36O6/c1-15(26)29-21-14-18-8-6-12-25(30-16(2)27,31-17(3)28)24(18,5)20-10-13-23(4)11-7-9-19(23)22(20)21/h6,12,18-22H,7-11,13-14H2,1-5H3/t18?,19-,20-,21+,22-,23-,24-/m0/s1
InChIKeyNECKEAXQYSTNIX-XEUSUFCJSA-N
XLogP4.56
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 ≤ 54.56
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 [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
(7S,8S,9S,10S,13S,14S)-7-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
CID 67768221
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 99572082
[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
CID 70495069
[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11868958
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 45043725
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 67668397) is [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@@H]1CC2CC=CC(OC(C)=O)(OC(C)=O)[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is NECKEAXQYSTNIX-XEUSUFCJSA-N. The full InChI is InChI=1S/C25H36O6/c1-15(26)29-21-14-18-8-6-12-25(30-16(2)27,31-17(3)28)24(18,5)20-10-13-23(4)11-7-9-19(23)22(20)21/h6,12,18-22H,7-11,13-14H2,1-5H3/t18?,19-,20-,21+,22-,23-,24-/m0/s1.
What are the key properties of [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 67668397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).