(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

C33H35F2NO6 — CID 123862968

IUPAC(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESC[C@]12C=CC(=O)CC1=C(F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(-c6ccccc6)o5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H35F2NO6/c1-30-11-10-21(38)13-25(30)26(34)14-24-23-12-20-16-36(17-22-8-9-27(41-22)19-6-4-3-5-7-19)42-33(20,29(40)18-37)31(23,2)15-28(39)32(24,30)35/h3-11,20,23-24,28,37,39H,12-18H2,1-2H3/t20-,23-,24-,28-,30-,31-,32-,33-/m0/s1
InChIKeyRTTDYZAKLRJPMB-HXHJEPBKSA-N
MW579.64 g/mol
LogP4.89
Rot. Bonds5

About (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (PubChem CID 123862968) has the molecular formula C33H35F2NO6 and a molecular weight of 579.64 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
PubChem CID123862968
Molecular FormulaC33H35F2NO6
Molecular Weight579.64 g/mol
Exact Mass579.24
IUPAC Name(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESC[C@]12C=CC(=O)CC1=C(F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(-c6ccccc6)o5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H35F2NO6/c1-30-11-10-21(38)13-25(30)26(34)14-24-23-12-20-16-36(17-22-8-9-27(41-22)19-6-4-3-5-7-19)42-33(20,29(40)18-37)31(23,2)15-28(39)32(24,30)35/h3-11,20,23-24,28,37,39H,12-18H2,1-2H3/t20-,23-,24-,28-,30-,31-,32-,33-/m0/s1
InChIKeyRTTDYZAKLRJPMB-HXHJEPBKSA-N
XLogP4.89
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one with MolForge

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Related Compounds

(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123618615
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123267178
S-(chloromethyl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-8-carbothioate
CID 123720768
(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90759752
S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-8-carbothioate
CID 123527329
(8S,9R,10S,11S,13S,14S,16R,17R)-17-benzoyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90783483
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate
CID 123526100
[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129
sodium;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydroxide
CID 157071688
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91059080

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (CID 123862968) is (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.
What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The canonical SMILES for (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is C[C@]12C=CC(=O)CC1=C(F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(-c6ccccc6)o5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The InChIKey is RTTDYZAKLRJPMB-HXHJEPBKSA-N. The full InChI is InChI=1S/C33H35F2NO6/c1-30-11-10-21(38)13-25(30)26(34)14-24-23-12-20-16-36(17-22-8-9-27(41-22)19-6-4-3-5-7-19)42-33(20,29(40)18-37)31(23,2)15-28(39)32(24,30)35/h3-11,20,23-24,28,37,39H,12-18H2,1-2H3/t20-,23-,24-,28-,30-,31-,32-,33-/m0/s1.
What are the key properties of (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one has a molecular weight of 579.64 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[(5-phenylfuran-2-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is sourced from PubChem (CID 123862968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).