dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate

C32H41NO6 — CID 138654151

IUPACdimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
SMILESCOC(=O)[C@@]12CCC3C(C(=O)C=C4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)OC)C(=O)C(C#N)=C[C@]43C)C1CC(C)(C)CC2
InChIInChI=1S/C32H41NO6/c1-28(2)12-13-32(27(37)39-7)11-8-19-24(20(32)16-28)21(34)14-23-29(19,3)10-9-22-30(23,4)15-18(17-33)25(35)31(22,5)26(36)38-6/h14-15,19-20,22,24H,8-13,16H2,1-7H3/t19?,20?,22-,24?,29+,30+,31+,32-/m1/s1
InChIKeyQDYRRNFVCDCMCM-BFKMRFKTSA-N
MW535.68 g/mol
LogP5.14
Rot. Bonds2

About dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate

dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate (PubChem CID 138654151) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
PubChem CID138654151
Molecular FormulaC32H41NO6
Molecular Weight535.68 g/mol
Exact Mass535.29
IUPAC Namedimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
SMILESCOC(=O)[C@@]12CCC3C(C(=O)C=C4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)OC)C(=O)C(C#N)=C[C@]43C)C1CC(C)(C)CC2
InChIInChI=1S/C32H41NO6/c1-28(2)12-13-32(27(37)39-7)11-8-19-24(20(32)16-28)21(34)14-23-29(19,3)10-9-22-30(23,4)15-18(17-33)25(35)31(22,5)26(36)38-6/h14-15,19-20,22,24H,8-13,16H2,1-7H3/t19?,20?,22-,24?,29+,30+,31+,32-/m1/s1
InChIKeyQDYRRNFVCDCMCM-BFKMRFKTSA-N
XLogP5.14
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate with MolForge

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Related Compounds

methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138653661
methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
CID 138568131
dimethyl 2-cyano-6a,11,11,14b-tetramethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-4,8a-dicarboxylate
CID 145281577
methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 171835062
methyl N-[(4aR,6bS,12aS)-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]carbamate
CID 138653668
(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
methyl (4aS,6aR,6bR,8aR,12aS,14aR,14bS)-11-cyano-6b-ethynyl-2,2,6a,12a-tetramethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-carboxylate
CID 146506390
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
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
N-(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)-2,2,2-trifluoroacetamide
CID 134527079
N-[(4aR,6bS,12aS)-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]-2,2-difluoropropanamide
CID 155470520

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate?
The IUPAC name of dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate (CID 138654151) is dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate.
What is the SMILES notation for dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate?
The canonical SMILES for dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate is COC(=O)[C@@]12CCC3C(C(=O)C=C4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)OC)C(=O)C(C#N)=C[C@]43C)C1CC(C)(C)CC2.
What is the InChIKey of dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate?
The InChIKey is QDYRRNFVCDCMCM-BFKMRFKTSA-N. The full InChI is InChI=1S/C32H41NO6/c1-28(2)12-13-32(27(37)39-7)11-8-19-24(20(32)16-28)21(34)14-23-29(19,3)10-9-22-30(23,4)15-18(17-33)25(35)31(22,5)26(36)38-6/h14-15,19-20,22,24H,8-13,16H2,1-7H3/t19?,20?,22-,24?,29+,30+,31+,32-/m1/s1.
What are the key properties of dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate?
dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate has a molecular weight of 535.68 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate is sourced from PubChem (CID 138654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).