1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea

C34H39F2N3O2 — CID 172546211

About 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea

1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea (PubChem CID 172546211) has the molecular formula C34H39F2N3O2 and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea
• PubChem CID: 172546211
• Molecular Formula: C34H39F2N3O2
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.30
• IUPAC Name: 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea
• SMILES: C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NNC(=O)NC5CC5)CCC4=C3[C@H](c3ccc(C4CC4)cc3)C[C@@]21C
• InChI: InChI=1S/C34H39F2N3O2/c1-3-34(35,36)33(41)17-16-29-27-14-10-23-18-25(38-39-31(40)37-24-11-12-24)13-15-26(23)30(27)28(19-32(29,33)2)22-8-6-21(7-9-22)20-4-5-20/h1,6-9,18,20,24,27-29,41H,4-5,10-17,19H2,2H3,(H2,37,39,40)/t27-,28-,29-,32-,33-/m0/s1
• InChIKey: PCTMYPHOHLQWLV-HQRMYQIWSA-N
• XLogP: 6.71
• TPSA: 73.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea?

The IUPAC name of 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea (CID 172546211) is 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea.

What is the SMILES notation for 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea?

The canonical SMILES for 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea is C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NNC(=O)NC5CC5)CCC4=C3[C@H](c3ccc(C4CC4)cc3)C[C@@]21C.

What is the InChIKey of 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea?

The InChIKey is PCTMYPHOHLQWLV-HQRMYQIWSA-N. The full InChI is InChI=1S/C34H39F2N3O2/c1-3-34(35,36)33(41)17-16-29-27-14-10-23-18-25(38-39-31(40)37-24-11-12-24)13-15-26(23)30(27)28(19-32(29,33)2)22-8-6-21(7-9-22)20-4-5-20/h1,6-9,18,20,24,27-29,41H,4-5,10-17,19H2,2H3,(H2,37,39,40)/t27-,28-,29-,32-,33-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea?

1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea has a molecular weight of 559.70 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[(8S,11S,13S,14S,17S)-11-(4-cyclopropylphenyl)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]urea is sourced from PubChem (CID 172546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).