methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C39H62N2O4 — CID 78121080

IUPACmethyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(C(=O)NCCCN5CCCC5)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C39H62N2O4/c1-34(2)16-18-39(33(44)45-8)19-17-37(6)27(28(39)25-34)12-13-30-36(5)24-26(32(43)40-20-11-23-41-21-9-10-22-41)31(42)35(3,4)29(36)14-15-38(30,37)7/h12,26,28-30H,9-11,13-25H2,1-8H3,(H,40,43)
InChIKeyAPXMVZOMWATKDD-UHFFFAOYSA-N
MW622.93 g/mol
LogP7.36
Rot. Bonds6

About methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 78121080) has the molecular formula C39H62N2O4 and a molecular weight of 622.93 g/mol. Its IUPAC name is methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID78121080
Molecular FormulaC39H62N2O4
Molecular Weight622.93 g/mol
Exact Mass622.47
IUPAC Namemethyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(C(=O)NCCCN5CCCC5)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C39H62N2O4/c1-34(2)16-18-39(33(44)45-8)19-17-37(6)27(28(39)25-34)12-13-30-36(5)24-26(32(43)40-20-11-23-41-21-9-10-22-41)31(42)35(3,4)29(36)14-15-38(30,37)7/h12,26,28-30H,9-11,13-25H2,1-8H3,(H,40,43)
InChIKeyAPXMVZOMWATKDD-UHFFFAOYSA-N
XLogP7.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 123366907
(6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide
CID 163542202
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 155446723
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
methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-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 24739979
methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
CID 131879241
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 155446294
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-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 57397350
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 122195931
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
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
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 78121080) is methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(C(=O)NCCCN5CCCC5)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2.
What is the InChIKey of methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is APXMVZOMWATKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N2O4/c1-34(2)16-18-39(33(44)45-8)19-17-37(6)27(28(39)25-34)12-13-30-36(5)24-26(32(43)40-20-11-23-41-21-9-10-22-41)31(42)35(3,4)29(36)14-15-38(30,37)7/h12,26,28-30H,9-11,13-25H2,1-8H3,(H,40,43).
What are the key properties of methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 622.93 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 78121080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).