[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H29NO4 — CID 10982148

IUPAC[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C[C@@H](CC#N)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H29NO4/c1-14(26)28-18-4-5-19-17(13-18)12-16(9-11-25)23-20(19)8-10-24(3)21(23)6-7-22(24)29-15(2)27/h4-5,13,16,20-23H,6-10,12H2,1-3H3/t16-,20-,21+,22+,23-,24+/m1/s1
InChIKeyDKNZMXQDRMKIEY-KTSMFKKLSA-N
MW395.50 g/mol
LogP4.54
Rot. Bonds3

About [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 10982148) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID10982148
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C[C@@H](CC#N)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H29NO4/c1-14(26)28-18-4-5-19-17(13-18)12-16(9-11-25)23-20(19)8-10-24(3)21(23)6-7-22(24)29-15(2)27/h4-5,13,16,20-23H,6-10,12H2,1-3H3/t16-,20-,21+,22+,23-,24+/m1/s1
InChIKeyDKNZMXQDRMKIEY-KTSMFKKLSA-N
XLogP4.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 123632704
11-[(7R,13S,17S)-17-acetyloxy-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undecanoic acid
CID 56635352
[(6S,7S,8R,9S,13S,14S,17S)-3,6,7-triacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91741990
5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
CID 22941788
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-oct-7-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18396193
[(7R,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20701580
[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58019162
[(7R,13S,17S)-7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 166888729
butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate
CID 168849670
[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 58599229
(7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) N-methylcarbamate
CID 166888188

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 10982148) is [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)C[C@@H](CC#N)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is DKNZMXQDRMKIEY-KTSMFKKLSA-N. The full InChI is InChI=1S/C24H29NO4/c1-14(26)28-18-4-5-19-17(13-18)12-16(9-11-25)23-20(19)8-10-24(3)21(23)6-7-22(24)29-15(2)27/h4-5,13,16,20-23H,6-10,12H2,1-3H3/t16-,20-,21+,22+,23-,24+/m1/s1.
What are the key properties of [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 395.50 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,9S,13S,14S,17S)-3-acetyloxy-7-(cyanomethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 10982148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).