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

C30H50N2O2 — CID 87104947

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

(2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 87104947) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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: (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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: 87104947
• Molecular Formula: C30H50N2O2
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.39
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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: CC1(C)C2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1N
• InChI: InChI=1S/C30H50N2O2/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(33)32-34)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,34H,9-18,31H2,1-7H3,(H,32,33)/t20-,21?,22+,23-,26+,27-,28-,29+,30+/m0/s1
• InChIKey: HVQYIWVHKYDQHV-BGPOUGGKSA-N
• XLogP: 6.62
• TPSA: 75.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
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 (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 87104947) is (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 CC1(C)C2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1N.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 HVQYIWVHKYDQHV-BGPOUGGKSA-N. The full InChI is InChI=1S/C30H50N2O2/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(33)32-34)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,34H,9-18,31H2,1-7H3,(H,32,33)/t20-,21?,22+,23-,26+,27-,28-,29+,30+/m0/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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?

(2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 470.74 g/mol, XLogP of 6.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-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 87104947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).