[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate

C29H35NO6 — CID 138654087

IUPAC[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate
SMILESCC[C@@]12CCC3[C@](OC1=O)(C(=O)C=C1[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(COC(C)=O)C4CC[C@]13C)C2C
InChIInChI=1S/C29H35NO6/c1-7-28-11-9-20-25(4)10-8-19-26(5,13-18(14-30)23(33)27(19,6)15-35-17(3)31)21(25)12-22(32)29(20,16(28)2)36-24(28)34/h12-13,16,19-20H,7-11,15H2,1-6H3/t16?,19?,20?,25-,26-,27-,28-,29-/m0/s1
InChIKeyLUPXSCXJQRLFGA-BYLGHRJESA-N
MW493.60 g/mol
LogP4.26
Rot. Bonds3

About [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate

[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate (PubChem CID 138654087) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate
PubChem CID138654087
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate
SMILESCC[C@@]12CCC3[C@](OC1=O)(C(=O)C=C1[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(COC(C)=O)C4CC[C@]13C)C2C
InChIInChI=1S/C29H35NO6/c1-7-28-11-9-20-25(4)10-8-19-26(5,13-18(14-30)23(33)27(19,6)15-35-17(3)31)21(25)12-22(32)29(20,16(28)2)36-24(28)34/h12-13,16,19-20H,7-11,15H2,1-6H3/t16?,19?,20?,25-,26-,27-,28-,29-/m0/s1
InChIKeyLUPXSCXJQRLFGA-BYLGHRJESA-N
XLogP4.26
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate
CID 170139045
methyl (4aS,6aR,6bS,8aR,9R,12aS)-9-(acetyloxymethyl)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733315
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
[(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-2-cyano-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(2,2,2-trifluoroethylcarbamoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicen-4-yl]methyl acetate
CID 138654055
methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate
CID 123345577
[(1S)-1-[2-[(1R,4bS,8aR,10aS)-6-cyano-1,4b,8,8,10a-pentamethyl-3,7-dioxo-2,8a,9,10-tetrahydrophenanthren-1-yl]ethyl]-2,4,4-trimethylcyclohexyl]methyl N-ethylcarbamate
CID 126683477
methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
CID 90088002
(1S,4S,5R,8R,13S,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10,16,23-trioxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-11-carbonitrile
CID 86302454
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576
methyl 11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 68662001
methyl (4aS,6aR,6bS,9R,12aS,14aR,14bS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733284

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate?
The IUPAC name of [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate (CID 138654087) is [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate.
What is the SMILES notation for [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate?
The canonical SMILES for [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate is CC[C@@]12CCC3[C@](OC1=O)(C(=O)C=C1[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(COC(C)=O)C4CC[C@]13C)C2C.
What is the InChIKey of [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate?
The InChIKey is LUPXSCXJQRLFGA-BYLGHRJESA-N. The full InChI is InChI=1S/C29H35NO6/c1-7-28-11-9-20-25(4)10-8-19-26(5,13-18(14-30)23(33)27(19,6)15-35-17(3)31)21(25)12-22(32)29(20,16(28)2)36-24(28)34/h12-13,16,19-20H,7-11,15H2,1-6H3/t16?,19?,20?,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate?
[(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate has a molecular weight of 493.60 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,9R,13S,17S)-7-cyano-17-ethyl-5,9,13,20-tetramethyl-2,8,18-trioxo-19-oxapentacyclo[15.2.1.01,14.04,13.05,10]icosa-3,6-dien-9-yl]methyl acetate is sourced from PubChem (CID 138654087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).