(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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

C30H33F2NO5 — CID 58392653

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H33F2NO5/c1-27-9-8-19(35)11-22(27)23(31)12-21-20-10-18-14-33(26(38)17-6-4-3-5-7-17)16-29(18,25(37)15-34)28(20,2)13-24(36)30(21,27)32/h3-9,11,18,20-21,23-24,34,36H,10,12-16H2,1-2H3/t18-,20-,21-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyRVFKOCSLQKUZBI-PRNDIRBGSA-N
MW525.59 g/mol
LogP3.24
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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 (PubChem CID 58392653) has the molecular formula C30H33F2NO5 and a molecular weight of 525.59 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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
PubChem CID58392653
Molecular FormulaC30H33F2NO5
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H33F2NO5/c1-27-9-8-19(35)11-22(27)23(31)12-21-20-10-18-14-33(26(38)17-6-4-3-5-7-17)16-29(18,25(37)15-34)28(20,2)13-24(36)30(21,27)32/h3-9,11,18,20-21,23-24,34,36H,10,12-16H2,1-2H3/t18-,20-,21-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyRVFKOCSLQKUZBI-PRNDIRBGSA-N
XLogP3.24
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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 58392653) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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 is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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?
The InChIKey is RVFKOCSLQKUZBI-PRNDIRBGSA-N. The full InChI is InChI=1S/C30H33F2NO5/c1-27-9-8-19(35)11-22(27)23(31)12-21-20-10-18-14-33(26(38)17-6-4-3-5-7-17)16-29(18,25(37)15-34)28(20,2)13-24(36)30(21,27)32/h3-9,11,18,20-21,23-24,34,36H,10,12-16H2,1-2H3/t18-,20-,21-,23-,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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 has a molecular weight of 525.59 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzoyl-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 is sourced from PubChem (CID 58392653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).