(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione

C30H38N2O5 — CID 98050350

IUPAC(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
SMILESCO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C[C@H]1O
InChIInChI=1S/C30H38N2O5/c1-16-8-7-10-20-27-29(3,37-27)17(2)26-22(13-18-15-31-21-11-6-5-9-19(18)21)32-28(35)30(20,26)25(34)14-24(36-4)23(33)12-16/h5-7,9-11,15-17,20,22-24,26-27,31,33H,8,12-14H2,1-4H3,(H,32,35)/b10-7+/t16-,17-,20+,22-,23-,24+,26+,27-,29+,30-/m1/s1
InChIKeyQTAIHYVDCKOYHV-DFNZOUFLSA-N
MW506.64 g/mol
LogP3.56
Rot. Bonds3

About (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione

(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione (PubChem CID 98050350) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione.

Molecular Properties

Compound Name(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
PubChem CID98050350
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
SMILESCO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C[C@H]1O
InChIInChI=1S/C30H38N2O5/c1-16-8-7-10-20-27-29(3,37-27)17(2)26-22(13-18-15-31-21-11-6-5-9-19(18)21)32-28(35)30(20,26)25(34)14-24(36-4)23(33)12-16/h5-7,9-11,15-17,20,22-24,26-27,31,33H,8,12-14H2,1-4H3,(H,32,35)/b10-7+/t16-,17-,20+,22-,23-,24+,26+,27-,29+,30-/m1/s1
InChIKeyQTAIHYVDCKOYHV-DFNZOUFLSA-N
XLogP3.56
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
The IUPAC name of (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione (CID 98050350) is (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione.
What is the SMILES notation for (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
The canonical SMILES for (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione is CO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C[C@H]1O.
What is the InChIKey of (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
The InChIKey is QTAIHYVDCKOYHV-DFNZOUFLSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-16-8-7-10-20-27-29(3,37-27)17(2)26-22(13-18-15-31-21-11-6-5-9-19(18)21)32-28(35)30(20,26)25(34)14-24(36-4)23(33)12-16/h5-7,9-11,15-17,20,22-24,26-27,31,33H,8,12-14H2,1-4H3,(H,32,35)/b10-7+/t16-,17-,20+,22-,23-,24+,26+,27-,29+,30-/m1/s1.
What are the key properties of (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione?
(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione has a molecular weight of 506.64 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione is sourced from PubChem (CID 98050350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).