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

C28H31F2NO6 — CID 53353745

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)c5ccco5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C28H31F2NO6/c1-25-6-5-16(33)9-19(25)20(29)10-18-17-8-15-12-31(24(36)21-4-3-7-37-21)14-27(15,23(35)13-32)26(17,2)11-22(34)28(18,25)30/h3-7,9,15,17-18,20,22,32,34H,8,10-14H2,1-2H3/t15-,17-,18-,20-,22-,25-,26-,27+,28-/m0/s1
InChIKeyQSVXGXBYYRLWEL-GKUWFIBNSA-N
MW515.55 g/mol
LogP2.83
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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 53353745) has the molecular formula C28H31F2NO6 and a molecular weight of 515.55 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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 CID53353745
Molecular FormulaC28H31F2NO6
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)c5ccco5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C28H31F2NO6/c1-25-6-5-16(33)9-19(25)20(29)10-18-17-8-15-12-31(24(36)21-4-3-7-37-21)14-27(15,23(35)13-32)26(17,2)11-22(34)28(18,25)30/h3-7,9,15,17-18,20,22,32,34H,8,10-14H2,1-2H3/t15-,17-,18-,20-,22-,25-,26-,27+,28-/m0/s1
InChIKeyQSVXGXBYYRLWEL-GKUWFIBNSA-N
XLogP2.83
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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 53353745) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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)c5ccco5)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)-12,19-difluoro-6-(furan-2-carbonyl)-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 QSVXGXBYYRLWEL-GKUWFIBNSA-N. The full InChI is InChI=1S/C28H31F2NO6/c1-25-6-5-16(33)9-19(25)20(29)10-18-17-8-15-12-31(24(36)21-4-3-7-37-21)14-27(15,23(35)13-32)26(17,2)11-22(34)28(18,25)30/h3-7,9,15,17-18,20,22,32,34H,8,10-14H2,1-2H3/t15-,17-,18-,20-,22-,25-,26-,27+,28-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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)-12,19-difluoro-6-(furan-2-carbonyl)-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 515.55 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-2-carbonyl)-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 53353745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).