(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate

C33H33N3O4-2 — CID 162795529

IUPAC(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate
SMILESC/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[n-]c5ccccc45)NC(=O)[C@]32C2=NC(=C([O-])C1=O)C=C2
InChIInChI=1S/C33H34N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30H,8,15H2,1-4H3,(H,35,38)(H,36,39)/q-1/p-1/b10-7-,18-14-/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
InChIKeyQUXBLKJDNZTVGX-UYRPJBMESA-M
MW535.64 g/mol
LogP3.56
Rot. Bonds2

About (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate

(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate (PubChem CID 162795529) has the molecular formula C33H33N3O4-2 and a molecular weight of 535.64 g/mol. Its IUPAC name is (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate.

Molecular Properties

Compound Name(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate
PubChem CID162795529
Molecular FormulaC33H33N3O4-2
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate
SMILESC/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[n-]c5ccccc45)NC(=O)[C@]32C2=NC(=C([O-])C1=O)C=C2
InChIInChI=1S/C33H34N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30H,8,15H2,1-4H3,(H,35,38)(H,36,39)/q-1/p-1/b10-7-,18-14-/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
InChIKeyQUXBLKJDNZTVGX-UYRPJBMESA-M
XLogP3.56
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate?
The IUPAC name of (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate (CID 162795529) is (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate.
What is the SMILES notation for (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate?
The canonical SMILES for (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate is C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[n-]c5ccccc45)NC(=O)[C@]32C2=NC(=C([O-])C1=O)C=C2.
What is the InChIKey of (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate?
The InChIKey is QUXBLKJDNZTVGX-UYRPJBMESA-M. The full InChI is InChI=1S/C33H34N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30H,8,15H2,1-4H3,(H,35,38)(H,36,39)/q-1/p-1/b10-7-,18-14-/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1.
What are the key properties of (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate?
(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate has a molecular weight of 535.64 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate is sourced from PubChem (CID 162795529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).