(4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one

C33H44N2O3 — CID 71498482

IUPAC(4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)n6ccnc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H44N2O3/c1-28(2)24-10-11-33(7)25(31(24,5)19-23(36)26(28)37)9-8-21-22-18-30(4,27(38)35-17-16-34-20-35)13-12-29(22,3)14-15-32(21,33)6/h8-9,16-17,19-20,22,24,36H,10-15,18H2,1-7H3/t22-,24-,29+,30-,31-,32+,33+/m0/s1
InChIKeyPNIJCIOCYPGNED-MAFXMSKXSA-N
MW516.73 g/mol
LogP7.48
Rot. Bonds1

About (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one

(4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one (PubChem CID 71498482) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one.

Molecular Properties

Compound Name(4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one
PubChem CID71498482
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name(4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)n6ccnc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H44N2O3/c1-28(2)24-10-11-33(7)25(31(24,5)19-23(36)26(28)37)9-8-21-22-18-30(4,27(38)35-17-16-34-20-35)13-12-29(22,3)14-15-32(21,33)6/h8-9,16-17,19-20,22,24,36H,10-15,18H2,1-7H3/t22-,24-,29+,30-,31-,32+,33+/m0/s1
InChIKeyPNIJCIOCYPGNED-MAFXMSKXSA-N
XLogP7.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one?
The IUPAC name of (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one (CID 71498482) is (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one.
What is the SMILES notation for (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one?
The canonical SMILES for (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one is CC1(C)C(=O)C(O)=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)n6ccnc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one?
The InChIKey is PNIJCIOCYPGNED-MAFXMSKXSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-28(2)24-10-11-33(7)25(31(24,5)19-23(36)26(28)37)9-8-21-22-18-30(4,27(38)35-17-16-34-20-35)13-12-29(22,3)14-15-32(21,33)6/h8-9,16-17,19-20,22,24,36H,10-15,18H2,1-7H3/t22-,24-,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one?
(4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one has a molecular weight of 516.73 g/mol, XLogP of 7.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,6bR,8aS,11S,12aR,14bR)-2-hydroxy-11-(imidazole-1-carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picen-3-one is sourced from PubChem (CID 71498482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).