[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C32H35F2N3O5 — CID 71245287

IUPAC[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12CN(c3nc4ccccc4[nH]3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C32H35F2N3O5/c1-17(38)42-15-27(41)31-16-37(28-35-24-6-4-5-7-25(24)36-28)14-18(31)10-20-21-12-23(33)22-11-19(39)8-9-29(22,2)32(21,34)26(40)13-30(20,31)3/h4-9,11,18,20-21,23,26,40H,10,12-16H2,1-3H3,(H,35,36)/t18-,20-,21-,23-,26-,29-,30-,31+,32-/m0/s1
InChIKeyRYHCAYKZEFBZDF-ZHGDYOMOSA-N
MW579.64 g/mol
LogP4.05
Rot. Bonds4

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 71245287) has the molecular formula C32H35F2N3O5 and a molecular weight of 579.64 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
PubChem CID71245287
Molecular FormulaC32H35F2N3O5
Molecular Weight579.64 g/mol
Exact Mass579.25
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12CN(c3nc4ccccc4[nH]3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C32H35F2N3O5/c1-17(38)42-15-27(41)31-16-37(28-35-24-6-4-5-7-25(24)36-28)14-18(31)10-20-21-12-23(33)22-11-19(39)8-9-29(22,2)32(21,34)26(40)13-30(20,31)3/h4-9,11,18,20-21,23,26,40H,10,12-16H2,1-3H3,(H,35,36)/t18-,20-,21-,23-,26-,29-,30-,31+,32-/m0/s1
InChIKeyRYHCAYKZEFBZDF-ZHGDYOMOSA-N
XLogP4.05
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71245315
Acetic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-quinolin-2-yl-2,4b,5,6,6a,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
CID 71245530
6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123429126
(6S,8S,9R,10S,11S,13S,17S)-17-[[1H-benzimidazol-2-yl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 144519877
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71494247
(1S,2S,4R,8R,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71494249
[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 144519882
(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44159575
(11S,17R)-N-(1H-benzimidazol-2-ylmethyl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 44159694
(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58362733
3-(1H-benzimidazol-2-yl)-1-(11,17-dihydroxy-2-methanimidoyl-10,13-dimethyl-3-methylimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-one
CID 91587687
cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129096441

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 71245287) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12CN(c3nc4ccccc4[nH]3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is RYHCAYKZEFBZDF-ZHGDYOMOSA-N. The full InChI is InChI=1S/C32H35F2N3O5/c1-17(38)42-15-27(41)31-16-37(28-35-24-6-4-5-7-25(24)36-28)14-18(31)10-20-21-12-23(33)22-11-19(39)8-9-29(22,2)32(21,34)26(40)13-30(20,31)3/h4-9,11,18,20-21,23,26,40H,10,12-16H2,1-3H3,(H,35,36)/t18-,20-,21-,23-,26-,29-,30-,31+,32-/m0/s1.
What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 579.64 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(1H-benzimidazol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 71245287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).