(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde

C28H37NO4 — CID 10411534

IUPAC(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H37NO4/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/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
InChIKeyBKWWGNDKMSPYIS-KYYKPQATSA-N
MW451.61 g/mol
LogP4.28
Rot. Bonds2

About (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde

(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde (PubChem CID 10411534) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde
PubChem CID10411534
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H37NO4/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/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
InChIKeyBKWWGNDKMSPYIS-KYYKPQATSA-N
XLogP4.28
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde?
The IUPAC name of (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde (CID 10411534) is (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde.
What is the SMILES notation for (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde?
The canonical SMILES for (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde is CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[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)-9-hydroxy-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-tetraene-10-carbaldehyde?
The InChIKey is BKWWGNDKMSPYIS-KYYKPQATSA-N. The full InChI is InChI=1S/C28H37NO4/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/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1.
What are the key properties of (1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde?
(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-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-tetraene-10-carbaldehyde has a molecular weight of 451.61 g/mol, XLogP of 4.28, 2 rotatable bonds, 3 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)-9-hydroxy-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-tetraene-10-carbaldehyde is sourced from PubChem (CID 10411534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).