(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C36H60N2O3 — CID 122195931

About (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 122195931) has the molecular formula C36H60N2O3 and a molecular weight of 568.89 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• PubChem CID: 122195931
• Molecular Formula: C36H60N2O3
• Molecular Weight: 568.89 g/mol
• Exact Mass: 568.46
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• SMILES: CC1(C)CC[C@]2(C(=O)NCCN3CCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C36H60N2O3/c1-31(2)15-17-36(30(41)37-19-22-38-20-7-8-21-38)18-16-34(5)25(26(36)23-31)9-10-28-32(3)13-12-29(40)33(4,24-39)27(32)11-14-35(28,34)6/h9,26-29,39-40H,7-8,10-24H2,1-6H3,(H,37,41)/t26-,27+,28+,29-,32-,33-,34+,35+,36-/m0/s1
• InChIKey: DHWCEVKZBWZXDS-JYBIBERPSA-N
• XLogP: 6.33
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 122195931) is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NCCN3CCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The InChIKey is DHWCEVKZBWZXDS-JYBIBERPSA-N. The full InChI is InChI=1S/C36H60N2O3/c1-31(2)15-17-36(30(41)37-19-22-38-20-7-8-21-38)18-16-34(5)25(26(36)23-31)9-10-28-32(3)13-12-29(40)33(4,24-39)27(32)11-14-35(28,34)6/h9,26-29,39-40H,7-8,10-24H2,1-6H3,(H,37,41)/t26-,27+,28+,29-,32-,33-,34+,35+,36-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 568.89 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 122195931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).