[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate

C37H44F2N2O7 — CID 172546147

About [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate

[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate (PubChem CID 172546147) has the molecular formula C37H44F2N2O7 and a molecular weight of 666.76 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate
• PubChem CID: 172546147
• Molecular Formula: C37H44F2N2O7
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.31
• IUPAC Name: [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate
• SMILES: C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=O)O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CCC4=C3C(c3ccc(C4CC4)cc3)C[C@@]21C
• InChI: InChI=1S/C37H44F2N2O7/c1-4-37(38,39)36(46)16-15-28-26-13-11-23-17-24(40-41-34(45)48-33-32(44)31(43)30(42)19(2)47-33)12-14-25(23)29(26)27(18-35(28,36)3)22-9-7-21(8-10-22)20-5-6-20/h1,7-10,17,19-20,26-28,30-33,42-44,46H,5-6,11-16,18H2,2-3H3,(H,41,45)/b40-24+/t19-,26-,27?,28-,30+,31+,32-,33-,35-,36-/m0/s1
• InChIKey: QDRACOOSWOLAGW-CUEMAJMSSA-N
• XLogP: 4.80
• TPSA: 140.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate?

The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate (CID 172546147) is [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate is C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=O)O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CCC4=C3C(c3ccc(C4CC4)cc3)C[C@@]21C.

What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate?

The InChIKey is QDRACOOSWOLAGW-CUEMAJMSSA-N. The full InChI is InChI=1S/C37H44F2N2O7/c1-4-37(38,39)36(46)16-15-28-26-13-11-23-17-24(40-41-34(45)48-33-32(44)31(43)30(42)19(2)47-33)12-14-25(23)29(26)27(18-35(28,36)3)22-9-7-21(8-10-22)20-5-6-20/h1,7-10,17,19-20,26-28,30-33,42-44,46H,5-6,11-16,18H2,2-3H3,(H,41,45)/b40-24+/t19-,26-,27?,28-,30+,31+,32-,33-,35-,36-/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate?

[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate has a molecular weight of 666.76 g/mol, XLogP of 4.80, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] N-[(E)-[(8S,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]carbamate is sourced from PubChem (CID 172546147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).