(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C45H53F2NO5S — CID 6727137

IUPAC(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CCc1cccs1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C45H53F2NO5S/c1-41-16-12-32(49)24-43(41)19-20-45(35(25-43)40(51)31-10-11-36(46)37(47)23-31)38(41)13-17-42(2)39(45)14-18-44(42,52)29-48(21-15-34-9-6-22-54-34)26-33(50)28-53-27-30-7-4-3-5-8-30/h3-11,19-20,22-23,25,32-33,38-39,49-50,52H,12-18,21,24,26-29H2,1-2H3/t32?,33-,38-,39-,41-,42+,43+,44-,45-/m1/s1
InChIKeyVCDNPXWHUQSGIT-HTTMMWLYSA-N
MW757.98 g/mol
LogP7.92
Rot. Bonds13

About (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 6727137) has the molecular formula C45H53F2NO5S and a molecular weight of 757.98 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID6727137
Molecular FormulaC45H53F2NO5S
Molecular Weight757.98 g/mol
Exact Mass757.36
IUPAC Name(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESC[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CCc1cccs1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C45H53F2NO5S/c1-41-16-12-32(49)24-43(41)19-20-45(35(25-43)40(51)31-10-11-36(46)37(47)23-31)38(41)13-17-42(2)39(45)14-18-44(42,52)29-48(21-15-34-9-6-22-54-34)26-33(50)28-53-27-30-7-4-3-5-8-30/h3-11,19-20,22-23,25,32-33,38-39,49-50,52H,12-18,21,24,26-29H2,1-2H3/t32?,33-,38-,39-,41-,42+,43+,44-,45-/m1/s1
InChIKeyVCDNPXWHUQSGIT-HTTMMWLYSA-N
XLogP7.92
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 6727137) is (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CCc1cccs1)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is VCDNPXWHUQSGIT-HTTMMWLYSA-N. The full InChI is InChI=1S/C45H53F2NO5S/c1-41-16-12-32(49)24-43(41)19-20-45(35(25-43)40(51)31-10-11-36(46)37(47)23-31)38(41)13-17-42(2)39(45)14-18-44(42,52)29-48(21-15-34-9-6-22-54-34)26-33(50)28-53-27-30-7-4-3-5-8-30/h3-11,19-20,22-23,25,32-33,38-39,49-50,52H,12-18,21,24,26-29H2,1-2H3/t32?,33-,38-,39-,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
(3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 757.98 g/mol, XLogP of 7.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 6727137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).