methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate

C41H69NO5 — CID 67781928

About methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate

methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate (PubChem CID 67781928) has the molecular formula C41H69NO5 and a molecular weight of 656.00 g/mol. Its IUPAC name is methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate.

Molecular Properties

• Compound Name: methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate
• PubChem CID: 67781928
• Molecular Formula: C41H69NO5
• Molecular Weight: 656.00 g/mol
• Exact Mass: 655.52
• IUPAC Name: methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate
• SMILES: C=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(=O)OC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H69NO5/c1-28(27-43)29-18-23-41(36(46)42-26-14-12-10-8-9-11-13-15-34(45)47-7)25-24-39(5)30(35(29)41)16-17-32-38(4)21-20-33(44)37(2,3)31(38)19-22-40(32,39)6/h29-33,35,43-44H,1,8-27H2,2-7H3,(H,42,46)/t29-,30+,31-,32?,33-,35+,38-,39+,40+,41-/m0/s1
• InChIKey: NDVUXYVOGKLTPO-ZHGIMTCASA-N
• XLogP: 8.39
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.00
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate?

The IUPAC name of methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate (CID 67781928) is methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate.

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

The canonical SMILES for methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate is C=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(=O)OC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate?

The InChIKey is NDVUXYVOGKLTPO-ZHGIMTCASA-N. The full InChI is InChI=1S/C41H69NO5/c1-28(27-43)29-18-23-41(36(46)42-26-14-12-10-8-9-11-13-15-34(45)47-7)25-24-39(5)30(35(29)41)16-17-32-38(4)21-20-33(44)37(2,3)31(38)19-22-40(32,39)6/h29-33,35,43-44H,1,8-27H2,2-7H3,(H,42,46)/t29-,30+,31-,32?,33-,35+,38-,39+,40+,41-/m0/s1.

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

methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate has a molecular weight of 656.00 g/mol, XLogP of 8.39, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]decanoate is sourced from PubChem (CID 67781928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).