methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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

C33H53NO3 — CID 75203360

About methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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

methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 75203360) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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: methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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: 75203360
• Molecular Formula: C33H53NO3
• Molecular Weight: 511.79 g/mol
• Exact Mass: 511.40
• IUPAC Name: methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](NC(C)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C33H53NO3/c1-20(2)22-12-17-33(28(36)37-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(34-21(3)35)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3,(H,34,35)/t22?,23?,24?,25?,26-,27?,30-,31+,32+,33-/m0/s1
• InChIKey: ZNFZXXWXMLNADG-RLFVTDMKSA-N
• XLogP: 7.32
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 75203360) is methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](NC(C)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 ZNFZXXWXMLNADG-RLFVTDMKSA-N. The full InChI is InChI=1S/C33H53NO3/c1-20(2)22-12-17-33(28(36)37-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(34-21(3)35)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3,(H,34,35)/t22?,23?,24?,25?,26-,27?,30-,31+,32+,33-/m0/s1.

What are the key properties of methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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?

methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 511.79 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,5aR,5bR,9S,11aR)-9-acetamido-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 75203360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).