(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione

C34H48N2O3 — CID 71454702

IUPAC(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione
SMILESCc1nccn1C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H48N2O3/c1-20-9-14-34(29(39)36-18-17-35-22(36)3)16-15-32(7)23(27(34)21(20)2)19-24(37)28-31(6)12-11-26(38)30(4,5)25(31)10-13-33(28,32)8/h17-21,25,27-28H,9-16H2,1-8H3/t20-,21+,25+,27+,28-,31+,32-,33-,34+/m1/s1
InChIKeyCRIWCJQYELVRSV-PMJIHCSESA-N
MW532.77 g/mol
LogP7.24
Rot. Bonds1

About (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione

(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione (PubChem CID 71454702) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione.

Molecular Properties

Compound Name(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione
PubChem CID71454702
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione
SMILESCc1nccn1C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C34H48N2O3/c1-20-9-14-34(29(39)36-18-17-35-22(36)3)16-15-32(7)23(27(34)21(20)2)19-24(37)28-31(6)12-11-26(38)30(4,5)25(31)10-13-33(28,32)8/h17-21,25,27-28H,9-16H2,1-8H3/t20-,21+,25+,27+,28-,31+,32-,33-,34+/m1/s1
InChIKeyCRIWCJQYELVRSV-PMJIHCSESA-N
XLogP7.24
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione?
The IUPAC name of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione (CID 71454702) is (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione.
What is the SMILES notation for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione?
The canonical SMILES for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione is Cc1nccn1C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione?
The InChIKey is CRIWCJQYELVRSV-PMJIHCSESA-N. The full InChI is InChI=1S/C34H48N2O3/c1-20-9-14-34(29(39)36-18-17-35-22(36)3)16-15-32(7)23(27(34)21(20)2)19-24(37)28-31(6)12-11-26(38)30(4,5)25(31)10-13-33(28,32)8/h17-21,25,27-28H,9-16H2,1-8H3/t20-,21+,25+,27+,28-,31+,32-,33-,34+/m1/s1.
What are the key properties of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione?
(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione has a molecular weight of 532.77 g/mol, XLogP of 7.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione is sourced from PubChem (CID 71454702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).