(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol

C25H30N2O5 — CID 102471735

IUPAC(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol
SMILESCOc1ccc(OC)c2c1C=C1[C@@H]3c4c(OC)ccc(OC)c4C[C@H](C(O)N1[C@@H]2C)N3C
InChIInChI=1S/C25H30N2O5/c1-13-22-14(18(29-3)7-9-20(22)31-5)11-16-24-23-15(19(30-4)8-10-21(23)32-6)12-17(26(24)2)25(28)27(13)16/h7-11,13,17,24-25,28H,12H2,1-6H3/t13-,17-,24-,25?/m1/s1
InChIKeyUARLRORUZJETHY-OZMXCFOLSA-N
MW438.52 g/mol
LogP3.37
Rot. Bonds4

About (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol

(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol (PubChem CID 102471735) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol.

Molecular Properties

Compound Name(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol
PubChem CID102471735
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol
SMILESCOc1ccc(OC)c2c1C=C1[C@@H]3c4c(OC)ccc(OC)c4C[C@H](C(O)N1[C@@H]2C)N3C
InChIInChI=1S/C25H30N2O5/c1-13-22-14(18(29-3)7-9-20(22)31-5)11-16-24-23-15(19(30-4)8-10-21(23)32-6)12-17(26(24)2)25(28)27(13)16/h7-11,13,17,24-25,28H,12H2,1-6H3/t13-,17-,24-,25?/m1/s1
InChIKeyUARLRORUZJETHY-OZMXCFOLSA-N
XLogP3.37
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol?
The IUPAC name of (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol (CID 102471735) is (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol.
What is the SMILES notation for (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol?
The canonical SMILES for (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol is COc1ccc(OC)c2c1C=C1[C@@H]3c4c(OC)ccc(OC)c4C[C@H](C(O)N1[C@@H]2C)N3C.
What is the InChIKey of (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol?
The InChIKey is UARLRORUZJETHY-OZMXCFOLSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-13-22-14(18(29-3)7-9-20(22)31-5)11-16-24-23-15(19(30-4)8-10-21(23)32-6)12-17(26(24)2)25(28)27(13)16/h7-11,13,17,24-25,28H,12H2,1-6H3/t13-,17-,24-,25?/m1/s1.
What are the key properties of (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol?
(1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol has a molecular weight of 438.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,13R)-5,8,16,19-tetramethoxy-10,21-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4,6,8,15,17,19-heptaen-12-ol is sourced from PubChem (CID 102471735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).