(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone

C32H36N2O6 — CID 139585466

IUPAC(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone
SMILESCC1=C[C@@H](C)CC=C[C@H]2[C@H](O)[C@@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@]2(C(=O)CCC(=O)C1=O)[C@H]4[C@@H]3C
InChIInChI=1S/C32H36N2O6/c1-17-8-7-10-22-28(38)30(4)19(3)27-31(40-30,15-20-16-33-23-11-6-5-9-21(20)23)34-29(39)32(22,27)25(36)13-12-24(35)26(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,27-28,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/t17-,19-,22-,27-,28-,30-,31+,32+/m0/s1
InChIKeyFMJFHKTWWXZEKF-PWWMUABTSA-N
MW544.65 g/mol
LogP3.58
Rot. Bonds2

About (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone

(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone (PubChem CID 139585466) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone.

Molecular Properties

Compound Name(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone
PubChem CID139585466
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone
SMILESCC1=C[C@@H](C)CC=C[C@H]2[C@H](O)[C@@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@]2(C(=O)CCC(=O)C1=O)[C@H]4[C@@H]3C
InChIInChI=1S/C32H36N2O6/c1-17-8-7-10-22-28(38)30(4)19(3)27-31(40-30,15-20-16-33-23-11-6-5-9-21(20)23)34-29(39)32(22,27)25(36)13-12-24(35)26(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,27-28,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/t17-,19-,22-,27-,28-,30-,31+,32+/m0/s1
InChIKeyFMJFHKTWWXZEKF-PWWMUABTSA-N
XLogP3.58
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone with MolForge

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Related Compounds

(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione
CID 177495046
(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 165365998
(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 162789536
(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 163054131
5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,20-trione
CID 162893166
5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
CID 163063272
(1R,5S,7E,9S,11E,13R,15R,16S,17R,18S)-5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,14,20-tetrone
CID 139588717
(1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,20-dione
CID 46886856
17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione
CID 78410066
8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
CID 163100379
(1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione
CID 102093916
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone?
The IUPAC name of (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone (CID 139585466) is (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone.
What is the SMILES notation for (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone?
The canonical SMILES for (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone is CC1=C[C@@H](C)CC=C[C@H]2[C@H](O)[C@@]3(C)O[C@@]4(Cc5c[nH]c6ccccc56)NC(=O)[C@]2(C(=O)CCC(=O)C1=O)[C@H]4[C@@H]3C.
What is the InChIKey of (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone?
The InChIKey is FMJFHKTWWXZEKF-PWWMUABTSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-17-8-7-10-22-28(38)30(4)19(3)27-31(40-30,15-20-16-33-23-11-6-5-9-21(20)23)34-29(39)32(22,27)25(36)13-12-24(35)26(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,27-28,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/t17-,19-,22-,27-,28-,30-,31+,32+/m0/s1.
What are the key properties of (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone?
(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone has a molecular weight of 544.65 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone is sourced from PubChem (CID 139585466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).