(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

C23H29N3O6 — CID 102458067

IUPAC(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC
InChIInChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16+,19-,23-/m0/s1
InChIKeyIQQGHQDLZFLSGU-KOCGSJPCSA-N
MW443.50 g/mol
LogP1.60
Rot. Bonds4

About (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (PubChem CID 102458067) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.

Molecular Properties

Compound Name(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
PubChem CID102458067
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC
InChIInChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16+,19-,23-/m0/s1
InChIKeyIQQGHQDLZFLSGU-KOCGSJPCSA-N
XLogP1.60
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The IUPAC name of (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione (CID 102458067) is (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione.
What is the SMILES notation for (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The canonical SMILES for (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is COc1ccc2c3c([nH]c2c1)[C@@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC.
What is the InChIKey of (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
The InChIKey is IQQGHQDLZFLSGU-KOCGSJPCSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-22(2,29)11-16-18-17(13-8-7-12(31-3)10-14(13)24-18)19(32-4)23(30)21(28)25-9-5-6-15(25)20(27)26(16)23/h7-8,10,15-16,19,24,29-30H,5-6,9,11H2,1-4H3/t15-,16+,19-,23-/m0/s1.
What are the key properties of (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione?
(1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione has a molecular weight of 443.50 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,12R,15S)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-2,7-dimethoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione is sourced from PubChem (CID 102458067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).