(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one

C28H37NO4 — CID 162933559

IUPAC(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one
SMILESC[C@H]1CC=C[C@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32[C@H](O)C=C[C@@](C)(O)C1
InChIInChI=1S/C28H37NO4/c1-17-9-8-12-20-24-27(4,33-24)18(2)23-21(15-19-10-6-5-7-11-19)29-25(31)28(20,23)22(30)13-14-26(3,32)16-17/h5-8,10-14,17-18,20-24,30,32H,9,15-16H2,1-4H3,(H,29,31)/t17-,18-,20-,21-,22+,23-,24+,26+,27+,28+/m0/s1
InChIKeyCOONBRMXQBPXKF-XNHDPYQPSA-N
MW451.61 g/mol
LogP3.41
Rot. Bonds2

About (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one

(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one (PubChem CID 162933559) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one.

Molecular Properties

Compound Name(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one
PubChem CID162933559
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one
SMILESC[C@H]1CC=C[C@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32[C@H](O)C=C[C@@](C)(O)C1
InChIInChI=1S/C28H37NO4/c1-17-9-8-12-20-24-27(4,33-24)18(2)23-21(15-19-10-6-5-7-11-19)29-25(31)28(20,23)22(30)13-14-26(3,32)16-17/h5-8,10-14,17-18,20-24,30,32H,9,15-16H2,1-4H3,(H,29,31)/t17-,18-,20-,21-,22+,23-,24+,26+,27+,28+/m0/s1
InChIKeyCOONBRMXQBPXKF-XNHDPYQPSA-N
XLogP3.41
TPSA82.09 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 ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one?
The IUPAC name of (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one (CID 162933559) is (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one.
What is the SMILES notation for (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one?
The canonical SMILES for (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one is C[C@H]1CC=C[C@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32[C@H](O)C=C[C@@](C)(O)C1.
What is the InChIKey of (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one?
The InChIKey is COONBRMXQBPXKF-XNHDPYQPSA-N. The full InChI is InChI=1S/C28H37NO4/c1-17-9-8-12-20-24-27(4,33-24)18(2)23-21(15-19-10-6-5-7-11-19)29-25(31)28(20,23)22(30)13-14-26(3,32)16-17/h5-8,10-14,17-18,20-24,30,32H,9,15-16H2,1-4H3,(H,29,31)/t17-,18-,20-,21-,22+,23-,24+,26+,27+,28+/m0/s1.
What are the key properties of (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one?
(1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one has a molecular weight of 451.61 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7S,11R,12R,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-19-one is sourced from PubChem (CID 162933559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).