(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione

C33H43N3O3 — CID 88988404

IUPAC(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5ccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C33H43N3O3/c1-20-21-8-9-31(5)25(30(21,4)18-23(34-7)27(20)38)16-24(37)26-22-17-29(2,3)10-12-33(22,13-11-32(26,31)6)28(39)36-15-14-35-19-36/h14-15,18-22,25-26H,8-13,16-17H2,1-6H3/t20-,21-,22-,25+,26-,30-,31+,32+,33-/m0/s1
InChIKeyUAALRQNRFRDMOO-KZBCQYLDSA-N
MW529.73 g/mol
LogP6.79
Rot. Bonds1

About (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione

(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione (PubChem CID 88988404) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione.

Molecular Properties

Compound Name(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
PubChem CID88988404
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC Name(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5ccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C33H43N3O3/c1-20-21-8-9-31(5)25(30(21,4)18-23(34-7)27(20)38)16-24(37)26-22-17-29(2,3)10-12-33(22,13-11-32(26,31)6)28(39)36-15-14-35-19-36/h14-15,18-22,25-26H,8-13,16-17H2,1-6H3/t20-,21-,22-,25+,26-,30-,31+,32+,33-/m0/s1
InChIKeyUAALRQNRFRDMOO-KZBCQYLDSA-N
XLogP6.79
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
The IUPAC name of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione (CID 88988404) is (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione.
What is the SMILES notation for (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
The canonical SMILES for (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)n5ccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
The InChIKey is UAALRQNRFRDMOO-KZBCQYLDSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-20-21-8-9-31(5)25(30(21,4)18-23(34-7)27(20)38)16-24(37)26-22-17-29(2,3)10-12-33(22,13-11-32(26,31)6)28(39)36-15-14-35-19-36/h14-15,18-22,25-26H,8-13,16-17H2,1-6H3/t20-,21-,22-,25+,26-,30-,31+,32+,33-/m0/s1.
What are the key properties of (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione?
(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione has a molecular weight of 529.73 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione is sourced from PubChem (CID 88988404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).