5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C39H63NO6 — CID 126757914

About 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 126757914) has the molecular formula C39H63NO6 and a molecular weight of 641.93 g/mol. Its IUPAC name is 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 126757914
• Molecular Formula: C39H63NO6
• Molecular Weight: 641.93 g/mol
• Exact Mass: 641.47
• IUPAC Name: 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CN(C=O)CCCC(=O)[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C39H63NO6/c1-34(2,23-32(43)44)24-33(45)46-31-16-18-36(5)28(35(31,3)4)15-19-38(7)29(36)14-13-26-27-11-9-17-39(27,21-20-37(26,38)6)30(42)12-10-22-40(8)25-41/h25-29,31H,9-24H2,1-8H3,(H,43,44)/t26-,27-,28?,29?,31+,36+,37-,38-,39+/m1/s1
• InChIKey: GYSJWWCNFHLDIH-NTODTWABSA-N
• XLogP: 8.08
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.93
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 126757914) is 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CN(C=O)CCCC(=O)[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is GYSJWWCNFHLDIH-NTODTWABSA-N. The full InChI is InChI=1S/C39H63NO6/c1-34(2,23-32(43)44)24-33(45)46-31-16-18-36(5)28(35(31,3)4)15-19-38(7)29(36)14-13-26-27-11-9-17-39(27,21-20-37(26,38)6)30(42)12-10-22-40(8)25-41/h25-29,31H,9-24H2,1-8H3,(H,43,44)/t26-,27-,28?,29?,31+,36+,37-,38-,39+/m1/s1.

What are the key properties of 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 641.93 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-[4-[formyl(methyl)amino]butanoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 126757914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).