1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate

C40H67NO4 — CID 158827073

About 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate

1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate (PubChem CID 158827073) has the molecular formula C40H67NO4 and a molecular weight of 625.98 g/mol. Its IUPAC name is 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate
• PubChem CID: 158827073
• Molecular Formula: C40H67NO4
• Molecular Weight: 625.98 g/mol
• Exact Mass: 625.51
• IUPAC Name: 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate
• SMILES: C=C(C)C1CC[C@]2(CCNC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)OC)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C40H67NO4/c1-26(2)27-14-19-40(22-23-41-10)21-20-38(8)28(34(27)40)12-13-30-37(7)17-16-31(36(5,6)29(37)15-18-39(30,38)9)45-33(43)25-35(3,4)24-32(42)44-11/h27-31,34,41H,1,12-25H2,2-11H3/t27?,28?,29?,30?,31-,34?,37-,38+,39+,40+/m0/s1
• InChIKey: GVHVPYOHGZALAJ-TUTJUNMUSA-N
• XLogP: 9.14
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.98
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

The IUPAC name of 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate (CID 158827073) is 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate.

What is the SMILES notation for 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

The canonical SMILES for 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate is C=C(C)C1CC[C@]2(CCNC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)OC)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

The InChIKey is GVHVPYOHGZALAJ-TUTJUNMUSA-N. The full InChI is InChI=1S/C40H67NO4/c1-26(2)27-14-19-40(22-23-41-10)21-20-38(8)28(34(27)40)12-13-30-37(7)17-16-31(36(5,6)29(37)15-18-39(30,38)9)45-33(43)25-35(3,4)24-32(42)44-11/h27-31,34,41H,1,12-25H2,2-11H3/t27?,28?,29?,30?,31-,34?,37-,38+,39+,40+/m0/s1.

What are the key properties of 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate has a molecular weight of 625.98 g/mol, XLogP of 9.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate is sourced from PubChem (CID 158827073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).