(10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile

C31H39N3O8 — CID 70950412

IUPAC(10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile
SMILESCOc1c(C)cc2c(c1O)C1C3=Cc4c(OC(C)O)c(C)c(OC)c(OC)c4[C@H](COC(C)O)N3[C@@H](C#N)C(C2)N1C
InChIInChI=1S/C31H39N3O8/c1-14-9-18-10-20-22(12-32)34-21(26(33(20)5)24(18)27(37)28(14)38-6)11-19-25(23(34)13-41-16(3)35)31(40-8)30(39-7)15(2)29(19)42-17(4)36/h9,11,16-17,20,22-23,26,35-37H,10,13H2,1-8H3/t16?,17?,20?,22-,23-,26?/m0/s1
InChIKeyUBYYLHABGPSCDX-AIUSHKBRSA-N
MW581.67 g/mol
LogP3.31
Rot. Bonds8

About (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile

(10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile (PubChem CID 70950412) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile.

Molecular Properties

Compound Name(10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile
PubChem CID70950412
Molecular FormulaC31H39N3O8
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC Name(10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile
SMILESCOc1c(C)cc2c(c1O)C1C3=Cc4c(OC(C)O)c(C)c(OC)c(OC)c4[C@H](COC(C)O)N3[C@@H](C#N)C(C2)N1C
InChIInChI=1S/C31H39N3O8/c1-14-9-18-10-20-22(12-32)34-21(26(33(20)5)24(18)27(37)28(14)38-6)11-19-25(23(34)13-41-16(3)35)31(40-8)30(39-7)15(2)29(19)42-17(4)36/h9,11,16-17,20,22-23,26,35-37H,10,13H2,1-8H3/t16?,17?,20?,22-,23-,26?/m0/s1
InChIKeyUBYYLHABGPSCDX-AIUSHKBRSA-N
XLogP3.31
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile?
The IUPAC name of (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile (CID 70950412) is (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile.
What is the SMILES notation for (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile?
The canonical SMILES for (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile is COc1c(C)cc2c(c1O)C1C3=Cc4c(OC(C)O)c(C)c(OC)c(OC)c4[C@H](COC(C)O)N3[C@@H](C#N)C(C2)N1C.
What is the InChIKey of (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile?
The InChIKey is UBYYLHABGPSCDX-AIUSHKBRSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-14-9-18-10-20-22(12-32)34-21(26(33(20)5)24(18)27(37)28(14)38-6)11-19-25(23(34)13-41-16(3)35)31(40-8)30(39-7)15(2)29(19)42-17(4)36/h9,11,16-17,20,22-23,26,35-37H,10,13H2,1-8H3/t16?,17?,20?,22-,23-,26?/m0/s1.
What are the key properties of (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile?
(10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile has a molecular weight of 581.67 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12R)-19-hydroxy-5-(1-hydroxyethoxy)-10-(1-hydroxyethoxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12-carbonitrile is sourced from PubChem (CID 70950412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).