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

C32H45NO3 — CID 10743719

IUPACmethyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO3/c1-27(2)13-15-32(26(35)36-8)16-14-30(6)21(22(32)18-27)9-10-24-29(5)17-20(19-33)25(34)28(3,4)23(29)11-12-31(24,30)7/h9,17,22-24H,10-16,18H2,1-8H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1
InChIKeyPKEIKGCWFSUYLM-QROXQBBHSA-N
MW491.72 g/mol
LogP7.20
Rot. Bonds1

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

methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 10743719) has the molecular formula C32H45NO3 and a molecular weight of 491.72 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
PubChem CID10743719
Molecular FormulaC32H45NO3
Molecular Weight491.72 g/mol
Exact Mass491.34
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO3/c1-27(2)13-15-32(26(35)36-8)16-14-30(6)21(22(32)18-27)9-10-24-29(5)17-20(19-33)25(34)28(3,4)23(29)11-12-31(24,30)7/h9,17,22-24H,10-16,18H2,1-8H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1
InChIKeyPKEIKGCWFSUYLM-QROXQBBHSA-N
XLogP7.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10840295
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-formyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10720020
CID 174136496
CID 174136496
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2-carbonitrile
CID 57415069
methyl (1R,2S,5S,15R,16R,21R)-18-cyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
CID 46184213
methyl (4aS,6aS,6aS,6bR,8aS,11Z,12aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 97311756
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
dimethyl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 162975761
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 22294582
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162953517
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate (CID 10743719) is methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate?
The InChIKey is PKEIKGCWFSUYLM-QROXQBBHSA-N. The full InChI is InChI=1S/C32H45NO3/c1-27(2)13-15-32(26(35)36-8)16-14-30(6)21(22(32)18-27)9-10-24-29(5)17-20(19-33)25(34)28(3,4)23(29)11-12-31(24,30)7/h9,17,22-24H,10-16,18H2,1-8H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1.
What are the key properties of methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 491.72 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 10743719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).