methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate

C34H47NO6 — CID 126732971

IUPACmethyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)C[C@]1(C)C(=O)C(C#N)C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CCC12
InChIInChI=1S/C34H47NO6/c1-29(2)11-13-34(28(39)41-8)14-12-33(6)26(21(34)17-29)22(36)15-24-30(3)16-20(19-35)27(38)31(4,18-25(37)40-7)23(30)9-10-32(24,33)5/h15,20-21,23,26H,9-14,16-18H2,1-8H3/t20?,21-,23?,26-,30-,31-,32+,33+,34-/m0/s1
InChIKeyNKJGIRBAJDTXJK-GJCAWSATSA-N
MW565.75 g/mol
LogP6.00
Rot. Bonds3

About methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate

methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate (PubChem CID 126732971) has the molecular formula C34H47NO6 and a molecular weight of 565.75 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
PubChem CID126732971
Molecular FormulaC34H47NO6
Molecular Weight565.75 g/mol
Exact Mass565.34
IUPAC Namemethyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)C[C@]1(C)C(=O)C(C#N)C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CCC12
InChIInChI=1S/C34H47NO6/c1-29(2)11-13-34(28(39)41-8)14-12-33(6)26(21(34)17-29)22(36)15-24-30(3)16-20(19-35)27(38)31(4,18-25(37)40-7)23(30)9-10-32(24,33)5/h15,20-21,23,26H,9-14,16-18H2,1-8H3/t20?,21-,23?,26-,30-,31-,32+,33+,34-/m0/s1
InChIKeyNKJGIRBAJDTXJK-GJCAWSATSA-N
XLogP6.00
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate (CID 126732971) is methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate is COC(=O)C[C@]1(C)C(=O)C(C#N)C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CCC12.
What is the InChIKey of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?
The InChIKey is NKJGIRBAJDTXJK-GJCAWSATSA-N. The full InChI is InChI=1S/C34H47NO6/c1-29(2)11-13-34(28(39)41-8)14-12-33(6)26(21(34)17-29)22(36)15-24-30(3)16-20(19-35)27(38)31(4,18-25(37)40-7)23(30)9-10-32(24,33)5/h15,20-21,23,26H,9-14,16-18H2,1-8H3/t20?,21-,23?,26-,30-,31-,32+,33+,34-/m0/s1.
What are the key properties of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate?
methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 565.75 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 126732971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).