(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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

C34H51NO4 — CID 87104262

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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 87104262) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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: 87104262
• Molecular Formula: C34H51NO4
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.38
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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
• SMILES: C#CN(OCC)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C34H51NO4/c1-10-35(39-11-2)28(38)31(6)17-16-30(5)18-19-33(8)22(23(30)21-31)20-24(36)27-32(7)14-13-26(37)29(3,4)25(32)12-15-34(27,33)9/h1,20,23,25-27,37H,11-19,21H2,2-9H3/t23-,25?,26-,27+,30+,31-,32-,33+,34+/m0/s1
• InChIKey: DIMJRHWVDBYJMT-CHXQUERKSA-N
• XLogP: 6.70
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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 87104262) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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 C#CN(OCC)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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 DIMJRHWVDBYJMT-CHXQUERKSA-N. The full InChI is InChI=1S/C34H51NO4/c1-10-35(39-11-2)28(38)31(6)17-16-30(5)18-19-33(8)22(23(30)21-31)20-24(36)27-32(7)14-13-26(37)29(3,4)25(32)12-15-34(27,33)9/h1,20,23,25-27,37H,11-19,21H2,2-9H3/t23-,25?,26-,27+,30+,31-,32-,33+,34+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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 537.79 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-ethoxy-N-ethynyl-10-hydroxy-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 87104262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).