(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

C28H39NO4 — CID 10026949

IUPAC(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
InChIKeyWJKJBBVBVFTCQK-KYYKPQATSA-N
MW453.62 g/mol
LogP4.08
Rot. Bonds2

About (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol (PubChem CID 10026949) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
PubChem CID10026949
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
InChIKeyWJKJBBVBVFTCQK-KYYKPQATSA-N
XLogP4.08
TPSA85.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
The IUPAC name of (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol (CID 10026949) is (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol.
What is the SMILES notation for (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
The canonical SMILES for (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol is CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1.
What is the InChIKey of (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
The InChIKey is WJKJBBVBVFTCQK-KYYKPQATSA-N. The full InChI is InChI=1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1.
What are the key properties of (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol has a molecular weight of 453.62 g/mol, XLogP of 4.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol is sourced from PubChem (CID 10026949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).