(1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C30H32F2N2O6 — CID 170738959

IUPAC(1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCn1ncc2cc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)CC5(C)[C@]4(C(=O)CO)O3)ccc21
InChIInChI=1S/C30H32F2N2O6/c1-27-7-6-17(36)9-20(27)21(31)10-19-18-11-25-30(24(38)14-35,28(18,2)12-23(37)29(19,27)32)40-26(39-25)15-4-5-22-16(8-15)13-33-34(22)3/h4-9,13,18-19,21,23,25-26,35,37H,10-12,14H2,1-3H3/t18-,19-,21-,23-,25+,26+,27-,28?,29-,30+/m0/s1
InChIKeyNYMVUWRQHKUCOU-FZQLSCKXSA-N
MW554.59 g/mol
LogP3.22
Rot. Bonds3

About (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 170738959) has the molecular formula C30H32F2N2O6 and a molecular weight of 554.59 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID170738959
Molecular FormulaC30H32F2N2O6
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name(1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCn1ncc2cc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)CC5(C)[C@]4(C(=O)CO)O3)ccc21
InChIInChI=1S/C30H32F2N2O6/c1-27-7-6-17(36)9-20(27)21(31)10-19-18-11-25-30(24(38)14-35,28(18,2)12-23(37)29(19,27)32)40-26(39-25)15-4-5-22-16(8-15)13-33-34(22)3/h4-9,13,18-19,21,23,25-26,35,37H,10-12,14H2,1-3H3/t18-,19-,21-,23-,25+,26+,27-,28?,29-,30+/m0/s1
InChIKeyNYMVUWRQHKUCOU-FZQLSCKXSA-N
XLogP3.22
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[3-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174272605
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 56671781
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(5-methylthiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174348809
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[3-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 176584320
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[(3-methylphenyl)methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 160544485
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(phenylsulfanylmethyl)phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 56681837
6-[4-[(4-aminophenyl)methyl]-3-hydroxyphenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163422533
(2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 166024612
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(3-amino-4-methylphenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 162120311
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 176767898
(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 139443191
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738359

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 170738959) is (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cn1ncc2cc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)CC5(C)[C@]4(C(=O)CO)O3)ccc21.
What is the InChIKey of (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is NYMVUWRQHKUCOU-FZQLSCKXSA-N. The full InChI is InChI=1S/C30H32F2N2O6/c1-27-7-6-17(36)9-20(27)21(31)10-19-18-11-25-30(24(38)14-35,28(18,2)12-23(37)29(19,27)32)40-26(39-25)15-4-5-22-16(8-15)13-33-34(22)3/h4-9,13,18-19,21,23,25-26,35,37H,10-12,14H2,1-3H3/t18-,19-,21-,23-,25+,26+,27-,28?,29-,30+/m0/s1.
What are the key properties of (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 554.59 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(1-methylindazol-5-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 170738959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).