(2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione

C32H37N3O3 — CID 139584787

IUPAC(2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione
SMILESCC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23c2ccc([nH]2)C(=O)[C@@H](C)C[C@@H](C)CC=C[C@H]3[C@@H]1O
InChIInChI=1S/C32H37N3O3/c1-17-8-7-10-23-30(37)20(4)19(3)28-26(15-21-16-33-24-11-6-5-9-22(21)24)35-31(38)32(23,28)27-13-12-25(34-27)29(36)18(2)14-17/h5-7,9-13,16-18,23,26,28,30,33-34,37H,8,14-15H2,1-4H3,(H,35,38)/t17-,18-,23-,26-,28-,30+,32+/m0/s1
InChIKeyKJMPCWQWZNLNTM-MMGNQZIRSA-N
MW511.67 g/mol
LogP5.22
Rot. Bonds2

About (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione

(2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione (PubChem CID 139584787) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione.

Molecular Properties

Compound Name(2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione
PubChem CID139584787
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione
SMILESCC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23c2ccc([nH]2)C(=O)[C@@H](C)C[C@@H](C)CC=C[C@H]3[C@@H]1O
InChIInChI=1S/C32H37N3O3/c1-17-8-7-10-23-30(37)20(4)19(3)28-26(15-21-16-33-24-11-6-5-9-22(21)24)35-31(38)32(23,28)27-13-12-25(34-27)29(36)18(2)14-17/h5-7,9-13,16-18,23,26,28,30,33-34,37H,8,14-15H2,1-4H3,(H,35,38)/t17-,18-,23-,26-,28-,30+,32+/m0/s1
InChIKeyKJMPCWQWZNLNTM-MMGNQZIRSA-N
XLogP5.22
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione?
The IUPAC name of (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione (CID 139584787) is (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione.
What is the SMILES notation for (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione?
The canonical SMILES for (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione is CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23c2ccc([nH]2)C(=O)[C@@H](C)C[C@@H](C)CC=C[C@H]3[C@@H]1O.
What is the InChIKey of (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione?
The InChIKey is KJMPCWQWZNLNTM-MMGNQZIRSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-17-8-7-10-23-30(37)20(4)19(3)28-26(15-21-16-33-24-11-6-5-9-22(21)24)35-31(38)32(23,28)27-13-12-25(34-27)29(36)18(2)14-17/h5-7,9-13,16-18,23,26,28,30,33-34,37H,8,14-15H2,1-4H3,(H,35,38)/t17-,18-,23-,26-,28-,30+,32+/m0/s1.
What are the key properties of (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione?
(2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione has a molecular weight of 511.67 g/mol, XLogP of 5.22, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,9S,10R,14S,16S)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione is sourced from PubChem (CID 139584787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).