(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid

C33H45NO5 — CID 70594266

IUPAC(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
SMILESCC(=O)OC1=C(C#N)C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C33H45NO5/c1-19(35)39-26-20(18-34)16-31(6)24(28(26,2)3)9-10-33(8)25(31)23(36)15-21-22-17-30(5,27(37)38)12-11-29(22,4)13-14-32(21,33)7/h15,22,24-25H,9-14,16-17H2,1-8H3,(H,37,38)/t22-,24-,25+,29+,30?,31-,32+,33+/m0/s1
InChIKeyJFTFGKGADAKZOC-JOXOUEFESA-N
MW535.73 g/mol
LogP7.00
Rot. Bonds2

About (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (PubChem CID 70594266) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
PubChem CID70594266
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Name(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
SMILESCC(=O)OC1=C(C#N)C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C33H45NO5/c1-19(35)39-26-20(18-34)16-31(6)24(28(26,2)3)9-10-33(8)25(31)23(36)15-21-22-17-30(5,27(37)38)12-11-29(22,4)13-14-32(21,33)7/h15,22,24-25H,9-14,16-17H2,1-8H3,(H,37,38)/t22-,24-,25+,29+,30?,31-,32+,33+/m0/s1
InChIKeyJFTFGKGADAKZOC-JOXOUEFESA-N
XLogP7.00
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid 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

(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 70531868
(2S,4aS,6aR,6aS,6bR,8aR,11Z,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 162534221
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 18651909
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 18635106
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 163030196
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (CID 70594266) is (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is CC(=O)OC1=C(C#N)C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5CC(C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
The InChIKey is JFTFGKGADAKZOC-JOXOUEFESA-N. The full InChI is InChI=1S/C33H45NO5/c1-19(35)39-26-20(18-34)16-31(6)24(28(26,2)3)9-10-33(8)25(31)23(36)15-21-22-17-30(5,27(37)38)12-11-29(22,4)13-14-32(21,33)7/h15,22,24-25H,9-14,16-17H2,1-8H3,(H,37,38)/t22-,24-,25+,29+,30?,31-,32+,33+/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid has a molecular weight of 535.73 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 70594266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).