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

C34H53NO4 — CID 87104551

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-cyclopropyloxy-10-hydroxy-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)-N-cyclopropyloxy-10-hydroxy-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 87104551) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-cyclopropyloxy-10-hydroxy-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)-N-cyclopropyloxy-10-hydroxy-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: 87104551
• Molecular Formula: C34H53NO4
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.40
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-cyclopropyloxy-10-hydroxy-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: CN(OC1CC1)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/C34H53NO4/c1-29(2)25-11-14-34(7)27(32(25,5)13-12-26(29)37)24(36)19-22-23-20-31(4,28(38)35(8)39-21-9-10-21)16-15-30(23,3)17-18-33(22,34)6/h19,21,23,25-27,37H,9-18,20H2,1-8H3/t23-,25?,26-,27+,30+,31-,32-,33+,34+/m0/s1
• InChIKey: QRYZEYVXURIYDD-CHXQUERKSA-N
• XLogP: 6.88
• 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	539.80
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)-N-cyclopropyloxy-10-hydroxy-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)-N-cyclopropyloxy-10-hydroxy-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 87104551) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-cyclopropyloxy-10-hydroxy-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)-N-cyclopropyloxy-10-hydroxy-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)-N-cyclopropyloxy-10-hydroxy-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 CN(OC1CC1)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-cyclopropyloxy-10-hydroxy-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 QRYZEYVXURIYDD-CHXQUERKSA-N. The full InChI is InChI=1S/C34H53NO4/c1-29(2)25-11-14-34(7)27(32(25,5)13-12-26(29)37)24(36)19-22-23-20-31(4,28(38)35(8)39-21-9-10-21)16-15-30(23,3)17-18-33(22,34)6/h19,21,23,25-27,37H,9-18,20H2,1-8H3/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-cyclopropyloxy-10-hydroxy-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)-N-cyclopropyloxy-10-hydroxy-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 539.80 g/mol, XLogP of 6.88, 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-cyclopropyloxy-10-hydroxy-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 87104551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).