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

C34H54N2O3 — CID 87104002

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 87104002) has the molecular formula C34H54N2O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• PubChem CID: 87104002
• Molecular Formula: C34H54N2O3
• Molecular Weight: 538.82 g/mol
• Exact Mass: 538.41
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
• SMILES: C=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](N)C(C)(C)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C34H54N2O3/c1-10-19-39-36(9)28(38)31(5)16-15-30(4)17-18-33(7)22(23(30)21-31)20-24(37)27-32(6)13-12-26(35)29(2,3)25(32)11-14-34(27,33)8/h10,20,23,25-27H,1,11-19,21,35H2,2-9H3/t23-,25?,26-,27+,30+,31-,32-,33+,34+/m0/s1
• InChIKey: GLVAFTUYIUSODC-CHXQUERKSA-N
• XLogP: 6.87
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.82
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 87104002) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is C=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](N)C(C)(C)C5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is GLVAFTUYIUSODC-CHXQUERKSA-N. The full InChI is InChI=1S/C34H54N2O3/c1-10-19-39-36(9)28(38)31(5)16-15-30(4)17-18-33(7)22(23(30)21-31)20-24(37)27-32(6)13-12-26(35)29(2,3)25(32)11-14-34(27,33)8/h10,20,23,25-27H,1,11-19,21,35H2,2-9H3/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)-10-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 538.82 g/mol, XLogP of 6.87, 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-amino-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-N-prop-2-enoxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 87104002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).