(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide

C30H31NO9 — CID 101108957

About (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide

(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide (PubChem CID 101108957) has the molecular formula C30H31NO9 and a molecular weight of 549.58 g/mol. Its IUPAC name is (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide
• PubChem CID: 101108957
• Molecular Formula: C30H31NO9
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.20
• IUPAC Name: (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide
• SMILES: COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)OCO5)cc1OC
• InChI: InChI=1S/C30H31NO9/c1-31(2)28(33)22-23(16-9-7-6-8-10-16)30(17-11-12-18(35-3)19(13-17)36-4)29(34,27(22)32)24-20(40-30)14-21-25(26(24)37-5)39-15-38-21/h6-14,22-23,27,32,34H,15H2,1-5H3/t22-,23-,27-,29+,30+/m1/s1
• InChIKey: PMZWOTYETIZKIT-FBXUSQSGSA-N
• XLogP: 2.78
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide?

The IUPAC name of (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide (CID 101108957) is (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide.

What is the SMILES notation for (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide?

The canonical SMILES for (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide is COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)OCO5)cc1OC.

What is the InChIKey of (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide?

The InChIKey is PMZWOTYETIZKIT-FBXUSQSGSA-N. The full InChI is InChI=1S/C30H31NO9/c1-31(2)28(33)22-23(16-9-7-6-8-10-16)30(17-11-12-18(35-3)19(13-17)36-4)29(34,27(22)32)24-20(40-30)14-21-25(26(24)37-5)39-15-38-21/h6-14,22-23,27,32,34H,15H2,1-5H3/t22-,23-,27-,29+,30+/m1/s1.

What are the key properties of (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide?

(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide is sourced from PubChem (CID 101108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).