(6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide

C37H58N2O3 — CID 163542202

About (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide

(6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide (PubChem CID 163542202) has the molecular formula C37H58N2O3 and a molecular weight of 578.88 g/mol. Its IUPAC name is (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

• Compound Name: (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide
• PubChem CID: 163542202
• Molecular Formula: C37H58N2O3
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.44
• IUPAC Name: (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide
• SMILES: CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(C(=O)NCCN6CCCC6)C(=O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C37H58N2O3/c1-32(2)14-16-37(24-40)17-15-35(6)26(27(37)23-32)10-11-29-34(5)22-25(31(42)38-18-21-39-19-8-9-20-39)30(41)33(3,4)28(34)12-13-36(29,35)7/h10,24-25,27-29H,8-9,11-23H2,1-7H3,(H,38,42)/t25?,27?,28?,29?,34-,35+,36+,37+/m0/s1
• InChIKey: FCBFKVVAHROTSH-BNPPXAMDSA-N
• XLogP: 6.99
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide?

The IUPAC name of (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide (CID 163542202) is (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide.

What is the SMILES notation for (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide?

The canonical SMILES for (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide is CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(C(=O)NCCN6CCCC6)C(=O)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide?

The InChIKey is FCBFKVVAHROTSH-BNPPXAMDSA-N. The full InChI is InChI=1S/C37H58N2O3/c1-32(2)14-16-37(24-40)17-15-35(6)26(27(37)23-32)10-11-29-34(5)22-25(31(42)38-18-21-39-19-8-9-20-39)30(41)33(3,4)28(34)12-13-36(29,35)7/h10,24-25,27-29H,8-9,11-23H2,1-7H3,(H,38,42)/t25?,27?,28?,29?,34-,35+,36+,37+/m0/s1.

What are the key properties of (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide?

(6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 578.88 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,6bS,8aS,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-N-(2-pyrrolidin-1-ylethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 163542202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).