[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C36H59NO6 — CID 10461230

About [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 10461230) has the molecular formula C36H59NO6 and a molecular weight of 601.87 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 10461230
• Molecular Formula: C36H59NO6
• Molecular Weight: 601.87 g/mol
• Exact Mass: 601.43
• IUPAC Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)C1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C36H59NO6/c1-22(2)24-11-16-36(30(41)42-21-35(37,19-38)20-39)18-17-33(7)25(29(24)36)9-10-27-32(6)14-13-28(43-23(3)40)31(4,5)26(32)12-15-34(27,33)8/h24-29,38-39H,1,9-21,37H2,2-8H3/t24?,25?,26?,27?,28-,29?,32-,33+,34+,36-/m0/s1
• InChIKey: KQZVSTAVTJCKDG-JEGLFMPLSA-N
• XLogP: 5.80
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 10461230) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)C1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is KQZVSTAVTJCKDG-JEGLFMPLSA-N. The full InChI is InChI=1S/C36H59NO6/c1-22(2)24-11-16-36(30(41)42-21-35(37,19-38)20-39)18-17-33(7)25(29(24)36)9-10-27-32(6)14-13-28(43-23(3)40)31(4,5)26(32)12-15-34(27,33)8/h24-29,38-39H,1,9-21,37H2,2-8H3/t24?,25?,26?,27?,28-,29?,32-,33+,34+,36-/m0/s1.

What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 601.87 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,9S,11aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 10461230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).