(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C35H56N2O4 — CID 87104342

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 87104342) has the molecular formula C35H56N2O4 and a molecular weight of 568.84 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• PubChem CID: 87104342
• Molecular Formula: C35H56N2O4
• Molecular Weight: 568.84 g/mol
• Exact Mass: 568.42
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• SMILES: CCON(C)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](NC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C35H56N2O4/c1-11-41-37(10)29(40)32(6)17-16-31(5)18-19-34(8)23(24(31)21-32)20-25(39)28-33(7)14-13-27(36-22(2)38)30(3,4)26(33)12-15-35(28,34)9/h20,24,26-28H,11-19,21H2,1-10H3,(H,36,38)/t24-,26?,27-,28+,31+,32-,33-,34+,35+/m0/s1
• InChIKey: KTULRQYOQFHRPN-VXOAYBHBSA-N
• XLogP: 6.88
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.84
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 87104342) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CCON(C)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](NC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?

The InChIKey is KTULRQYOQFHRPN-VXOAYBHBSA-N. The full InChI is InChI=1S/C35H56N2O4/c1-11-41-37(10)29(40)32(6)17-16-31(5)18-19-34(8)23(24(31)21-32)20-25(39)28-33(7)14-13-27(36-22(2)38)30(3,4)26(33)12-15-35(28,34)9/h20,24,26-28H,11-19,21H2,1-10H3,(H,36,38)/t24-,26?,27-,28+,31+,32-,33-,34+,35+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 568.84 g/mol, XLogP of 6.88, 4 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)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 87104342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).