1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea

C37H56N2O2 — CID 143847159

About 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea

1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea (PubChem CID 143847159) has the molecular formula C37H56N2O2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea.

Molecular Properties

• Compound Name: 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea
• PubChem CID: 143847159
• Molecular Formula: C37H56N2O2
• Molecular Weight: 560.87 g/mol
• Exact Mass: 560.43
• IUPAC Name: 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC(=O)NCc3ccccc3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC[C@H](O)C(C)(C)[C@@H]5CCC43C)[C@@H]12
• InChI: InChI=1S/C37H56N2O2/c1-24(2)26-15-20-37(39-32(41)38-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(40)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-31,40H,1,13-23H2,2-7H3,(H2,38,39,41)/t26-,27?,28-,29+,30-,31+,34?,35+,36?,37-/m0/s1
• InChIKey: BERSMTHARHXOFQ-LZUUWFHXSA-N
• XLogP: 8.26
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.87
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea?

The IUPAC name of 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea (CID 143847159) is 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea.

What is the SMILES notation for 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea?

The canonical SMILES for 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea is C=C(C)[C@@H]1CC[C@]2(NC(=O)NCc3ccccc3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC[C@H](O)C(C)(C)[C@@H]5CCC43C)[C@@H]12.

What is the InChIKey of 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea?

The InChIKey is BERSMTHARHXOFQ-LZUUWFHXSA-N. The full InChI is InChI=1S/C37H56N2O2/c1-24(2)26-15-20-37(39-32(41)38-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(40)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-31,40H,1,13-23H2,2-7H3,(H2,38,39,41)/t26-,27?,28-,29+,30-,31+,34?,35+,36?,37-/m0/s1.

What are the key properties of 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea?

1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea has a molecular weight of 560.87 g/mol, XLogP of 8.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3aS,5aR,7aR,9S,11bR,13bR)-9-hydroxy-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]chrysen-3a-yl]-3-benzylurea is sourced from PubChem (CID 143847159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).