(4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide

C32H52N2O3 — CID 91004925

About (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide

(4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide (PubChem CID 91004925) has the molecular formula C32H52N2O3 and a molecular weight of 512.78 g/mol. Its IUPAC name is (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
• PubChem CID: 91004925
• Molecular Formula: C32H52N2O3
• Molecular Weight: 512.78 g/mol
• Exact Mass: 512.40
• IUPAC Name: (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
• SMILES: CC(=O)N(O)C1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@H]4CC(C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H52N2O3/c1-20(35)34(37)25-12-13-30(6)23(27(25,2)3)11-14-32(8)24(30)10-9-21-22-19-29(5,26(33)36)16-15-28(22,4)17-18-31(21,32)7/h9,22-25,37H,10-19H2,1-8H3,(H2,33,36)/t22-,23?,24?,25?,28-,29?,30+,31-,32-/m1/s1
• InChIKey: RCKXOQMZIZXCIV-XONMUAHUSA-N
• XLogP: 6.88
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.78
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

The IUPAC name of (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide (CID 91004925) is (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide.

What is the SMILES notation for (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

The canonical SMILES for (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide is CC(=O)N(O)C1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@H]4CC(C)(C(N)=O)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

The InChIKey is RCKXOQMZIZXCIV-XONMUAHUSA-N. The full InChI is InChI=1S/C32H52N2O3/c1-20(35)34(37)25-12-13-30(6)23(27(25,2)3)11-14-32(8)24(30)10-9-21-22-19-29(5,26(33)36)16-15-28(22,4)17-18-31(21,32)7/h9,22-25,37H,10-19H2,1-8H3,(H2,33,36)/t22-,23?,24?,25?,28-,29?,30+,31-,32-/m1/s1.

What are the key properties of (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide?

(4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide has a molecular weight of 512.78 g/mol, XLogP of 6.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide is sourced from PubChem (CID 91004925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).