10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid

C42H69NO5 — CID 67830549

About 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid

10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid (PubChem CID 67830549) has the molecular formula C42H69NO5 and a molecular weight of 668.02 g/mol. Its IUPAC name is 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid.

Molecular Properties

• Compound Name: 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid
• PubChem CID: 67830549
• Molecular Formula: C42H69NO5
• Molecular Weight: 668.02 g/mol
• Exact Mass: 667.52
• IUPAC Name: 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H69NO5/c1-28(2)30-19-24-42(37(47)43-27-15-13-11-9-10-12-14-16-35(45)46)26-25-40(7)31(36(30)42)17-18-33-39(6)22-21-34(48-29(3)44)38(4,5)32(39)20-23-41(33,40)8/h30-34,36H,1,9-27H2,2-8H3,(H,43,47)(H,45,46)/t30-,31+,32-,33?,34-,36+,39-,40+,41+,42-/m0/s1
• InChIKey: PWHMPPQRORAOOZ-FIBICADLSA-N
• XLogP: 9.90
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.02
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid?

The IUPAC name of 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid (CID 67830549) is 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid.

What is the SMILES notation for 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid?

The canonical SMILES for 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid?

The InChIKey is PWHMPPQRORAOOZ-FIBICADLSA-N. The full InChI is InChI=1S/C42H69NO5/c1-28(2)30-19-24-42(37(47)43-27-15-13-11-9-10-12-14-16-35(45)46)26-25-40(7)31(36(30)42)17-18-33-39(6)22-21-34(48-29(3)44)38(4,5)32(39)20-23-41(33,40)8/h30-34,36H,1,9-27H2,2-8H3,(H,43,47)(H,45,46)/t30-,31+,32-,33?,34-,36+,39-,40+,41+,42-/m0/s1.

What are the key properties of 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid?

10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid has a molecular weight of 668.02 g/mol, XLogP of 9.90, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-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-carbonyl]amino]decanoic acid is sourced from PubChem (CID 67830549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).