(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide

C37H52N2O3 — CID 139485016

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide
SMILESCC1(C)C(NC(=O)c2ccccc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H52N2O3/c1-32(2)27-13-16-37(7)29(35(27,5)15-14-28(32)39-30(41)23-11-9-8-10-12-23)26(40)21-24-25-22-34(4,31(38)42)18-17-33(25,3)19-20-36(24,37)6/h8-12,21,25,27-29H,13-20,22H2,1-7H3,(H2,38,42)(H,39,41)/t25-,27-,28?,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyVGLOCRGHPGCZCV-DCKVQAFPSA-N
MW572.83 g/mol
LogP7.25
Rot. Bonds3

About (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide (PubChem CID 139485016) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide
PubChem CID139485016
Molecular FormulaC37H52N2O3
Molecular Weight572.83 g/mol
Exact Mass572.40
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide
SMILESCC1(C)C(NC(=O)c2ccccc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H52N2O3/c1-32(2)27-13-16-37(7)29(35(27,5)15-14-28(32)39-30(41)23-11-9-8-10-12-23)26(40)21-24-25-22-34(4,31(38)42)18-17-33(25,3)19-20-36(24,37)6/h8-12,21,25,27-29H,13-20,22H2,1-7H3,(H2,38,42)(H,39,41)/t25-,27-,28?,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyVGLOCRGHPGCZCV-DCKVQAFPSA-N
XLogP7.25
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide with MolForge

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Related Compounds

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CID 102215573
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CID 52940823
(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxypropanoylamino)-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 11330936
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-propan-2-yloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104230
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(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[2-[(4-fluorobenzoyl)amino]ethoxy]-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-carboxamide
CID 66767926
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benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S)-2-amino-4-methylpentanoyl]amino]-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-carboxylate
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CID 91131217

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide (CID 139485016) is (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide is CC1(C)C(NC(=O)c2ccccc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide?
The InChIKey is VGLOCRGHPGCZCV-DCKVQAFPSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-32(2)27-13-16-37(7)29(35(27,5)15-14-28(32)39-30(41)23-11-9-8-10-12-23)26(40)21-24-25-22-34(4,31(38)42)18-17-33(25,3)19-20-36(24,37)6/h8-12,21,25,27-29H,13-20,22H2,1-7H3,(H2,38,42)(H,39,41)/t25-,27-,28?,29+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide has a molecular weight of 572.83 g/mol, XLogP of 7.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-benzamido-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-carboxamide is sourced from PubChem (CID 139485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).