(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C29H38N2O5S — CID 129233047

IUPAC(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@]3(C)[C@@]2(C)C[C@H]2CN(Cc4nccs4)O[C@]23C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C29H38N2O5S/c1-17-10-21-26(3)12-18-14-31(15-24-30-8-9-37-24)36-29(18,23(35)16-32)27(26,4)13-22(34)28(21,5)25(2)7-6-19(33)11-20(17)25/h6-9,11,17-18,21-22,32,34H,10,12-16H2,1-5H3/t17-,18-,21-,22-,25-,26-,27-,28+,29-/m0/s1
InChIKeyOGKRATDSHUQZNT-CIXMWYMVSA-N
MW526.70 g/mol
LogP3.72
Rot. Bonds4

About (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 129233047) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID129233047
Molecular FormulaC29H38N2O5S
Molecular Weight526.70 g/mol
Exact Mass526.25
IUPAC Name(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@]3(C)[C@@]2(C)C[C@H]2CN(Cc4nccs4)O[C@]23C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C29H38N2O5S/c1-17-10-21-26(3)12-18-14-31(15-24-30-8-9-37-24)36-29(18,23(35)16-32)27(26,4)13-22(34)28(21,5)25(2)7-6-19(33)11-20(17)25/h6-9,11,17-18,21-22,32,34H,10,12-16H2,1-5H3/t17-,18-,21-,22-,25-,26-,27-,28+,29-/m0/s1
InChIKeyOGKRATDSHUQZNT-CIXMWYMVSA-N
XLogP3.72
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-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,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 129233047) is (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-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,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@]3(C)[C@@]2(C)C[C@H]2CN(Cc4nccs4)O[C@]23C(=O)CO)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is OGKRATDSHUQZNT-CIXMWYMVSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-17-10-21-26(3)12-18-14-31(15-24-30-8-9-37-24)36-29(18,23(35)16-32)27(26,4)13-22(34)28(21,5)25(2)7-6-19(33)11-20(17)25/h6-9,11,17-18,21-22,32,34H,10,12-16H2,1-5H3/t17-,18-,21-,22-,25-,26-,27-,28+,29-/m0/s1.
What are the key properties of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 526.70 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,8R,9S,11S,12S,13S,19S)-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-6-(1,3-thiazol-2-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 129233047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).