methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate

C38H57NO2 — CID 131968016

About methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 131968016) has the molecular formula C38H57NO2 and a molecular weight of 559.88 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate
• PubChem CID: 131968016
• Molecular Formula: C38H57NO2
• Molecular Weight: 559.88 g/mol
• Exact Mass: 559.44
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C(=O)OC)CC6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C38H57NO2/c1-23(2)26-14-19-38(39)21-20-36(7)29(32(26)38)12-13-31-35(6)17-15-28(34(4,5)30(35)16-18-37(31,36)8)27-11-10-25(22-24(27)3)33(40)41-9/h10-11,15,24,26,29-32H,1,12-14,16-22,39H2,2-9H3/t24?,26-,29+,30-,31+,32+,35-,36+,37+,38-/m0/s1
• InChIKey: SDQWFVYTQFJCHG-MQOBIIGBSA-N
• XLogP: 8.96
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	8.96
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 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?

The IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate (CID 131968016) is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate.

What is the SMILES notation for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?

The canonical SMILES for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C(=O)OC)CC6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?

The InChIKey is SDQWFVYTQFJCHG-MQOBIIGBSA-N. The full InChI is InChI=1S/C38H57NO2/c1-23(2)26-14-19-38(39)21-20-36(7)29(32(26)38)12-13-31-35(6)17-15-28(34(4,5)30(35)16-18-37(31,36)8)27-11-10-25(22-24(27)3)33(40)41-9/h10-11,15,24,26,29-32H,1,12-14,16-22,39H2,2-9H3/t24?,26-,29+,30-,31+,32+,35-,36+,37+,38-/m0/s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 559.88 g/mol, XLogP of 8.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 131968016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).