(2S,5S,6R,7S,10S,14S)-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

C32H35N3O3 — CID 139587521

IUPAC(2S,5S,6R,7S,10S,14S)-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
SMILESCC1=C[C@@H](C)CC=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23c2ccc([nH]2)C1=O
InChIInChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38)/t18-,20+,23-,27-,29-,32+/m0/s1
InChIKeyRUJBSNUQPZHAFN-YORJNJFPSA-N
MW509.65 g/mol
LogP5.00
Rot. Bonds3

About (2S,5S,6R,7S,10S,14S)-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

(2S,5S,6R,7S,10S,14S)-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 (PubChem CID 139587521) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is (2S,5S,6R,7S,10S,14S)-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.

Molecular Properties

Compound Name(2S,5S,6R,7S,10S,14S)-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
PubChem CID139587521
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name(2S,5S,6R,7S,10S,14S)-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
SMILESCC1=C[C@@H](C)CC=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23c2ccc([nH]2)C1=O
InChIInChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38)/t18-,20+,23-,27-,29-,32+/m0/s1
InChIKeyRUJBSNUQPZHAFN-YORJNJFPSA-N
XLogP5.00
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5S,6R,7S,10S,14S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,7S,10S,14S)-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?
The IUPAC name of (2S,5S,6R,7S,10S,14S)-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 139587521) is (2S,5S,6R,7S,10S,14S)-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.
What is the SMILES notation for (2S,5S,6R,7S,10S,14S)-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?
The canonical SMILES for (2S,5S,6R,7S,10S,14S)-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 is CC1=C[C@@H](C)CC=C[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23c2ccc([nH]2)C1=O.
What is the InChIKey of (2S,5S,6R,7S,10S,14S)-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?
The InChIKey is RUJBSNUQPZHAFN-YORJNJFPSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38)/t18-,20+,23-,27-,29-,32+/m0/s1.
What are the key properties of (2S,5S,6R,7S,10S,14S)-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?
(2S,5S,6R,7S,10S,14S)-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 has a molecular weight of 509.65 g/mol, XLogP of 5.00, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,7S,10S,14S)-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 is sourced from PubChem (CID 139587521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).