(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one

C28H39NO5 — CID 162866744

IUPAC(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
SMILESC[C@H]1C/C=C/C2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C23[C@H](O)/C=C/[C@](C)(O)C1
InChIInChI=1S/C28H39NO5/c1-17-9-8-12-20-24(31)27(4,34)18(2)23-21(15-19-10-6-5-7-11-19)29-25(32)28(20,23)22(30)13-14-26(3,33)16-17/h5-8,10-14,17-18,20-24,30-31,33-34H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20?,21-,22+,23-,24-,26-,27+,28?/m0/s1
InChIKeyKPQRGEZMOJERCR-PAOOFIIYSA-N
MW469.62 g/mol
LogP2.36
Rot. Bonds2

About (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one

(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one (PubChem CID 162866744) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one.

Molecular Properties

Compound Name(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
PubChem CID162866744
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
SMILESC[C@H]1C/C=C/C2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C23[C@H](O)/C=C/[C@](C)(O)C1
InChIInChI=1S/C28H39NO5/c1-17-9-8-12-20-24(31)27(4,34)18(2)23-21(15-19-10-6-5-7-11-19)29-25(32)28(20,23)22(30)13-14-26(3,33)16-17/h5-8,10-14,17-18,20-24,30-31,33-34H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20?,21-,22+,23-,24-,26-,27+,28?/m0/s1
InChIKeyKPQRGEZMOJERCR-PAOOFIIYSA-N
XLogP2.36
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one with MolForge

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Related Compounds

[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 53316349
[(2R,3E,5R,7S,9E,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 146027982
[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
CID 170989357
(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
(1R,5S,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162957790
[(3Z,9Z)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 171666284
[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 177462658
[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 177388011
[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 177468995
(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162992476
(1R,4R,5S,7S,11R,12S,14R,15R,16S)-16-benzyl-4,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,18-dione
CID 162926447
(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 163064462

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one?
The IUPAC name of (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one (CID 162866744) is (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one.
What is the SMILES notation for (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one?
The canonical SMILES for (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one is C[C@H]1C/C=C/C2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C23[C@H](O)/C=C/[C@](C)(O)C1.
What is the InChIKey of (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one?
The InChIKey is KPQRGEZMOJERCR-PAOOFIIYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-17-9-8-12-20-24(31)27(4,34)18(2)23-21(15-19-10-6-5-7-11-19)29-25(32)28(20,23)22(30)13-14-26(3,33)16-17/h5-8,10-14,17-18,20-24,30-31,33-34H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20?,21-,22+,23-,24-,26-,27+,28?/m0/s1.
What are the key properties of (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one?
(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one has a molecular weight of 469.62 g/mol, XLogP of 2.36, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one is sourced from PubChem (CID 162866744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).