[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

C42H55NO8 — CID 6728196

IUPAC[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4ccc(OC)cc4OC)C[C@H](O)CO)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C42H55NO8/c1-28-7-6-19-41(2)38(18-20-42(41,48)27-43(25-33(46)26-44)24-31-12-16-35(50-4)23-39(31)51-5)36-17-9-29(21-32(45)13-8-28)22-37(36)40(47)30-10-14-34(49-3)15-11-30/h7,9-12,14-17,22-23,32-33,38,44-46,48H,6,8,13,18-21,24-27H2,1-5H3/t32-,33-,38-,41-,42+/m0/s1
InChIKeyQKMLBIJMNAQCHA-NJKJBBKJSA-N
MW701.90 g/mol
LogP5.84
Rot. Bonds12

About [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone

[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (PubChem CID 6728196) has the molecular formula C42H55NO8 and a molecular weight of 701.90 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
PubChem CID6728196
Molecular FormulaC42H55NO8
Molecular Weight701.90 g/mol
Exact Mass701.39
IUPAC Name[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4ccc(OC)cc4OC)C[C@H](O)CO)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
InChIInChI=1S/C42H55NO8/c1-28-7-6-19-41(2)38(18-20-42(41,48)27-43(25-33(46)26-44)24-31-12-16-35(50-4)23-39(31)51-5)36-17-9-29(21-32(45)13-8-28)22-37(36)40(47)30-10-14-34(49-3)15-11-30/h7,9-12,14-17,22-23,32-33,38,44-46,48H,6,8,13,18-21,24-27H2,1-5H3/t32-,33-,38-,41-,42+/m0/s1
InChIKeyQKMLBIJMNAQCHA-NJKJBBKJSA-N
XLogP5.84
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.90
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone (CID 6728196) is [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@](O)(CN(Cc4ccc(OC)cc4OC)C[C@H](O)CO)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.
What is the InChIKey of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
The InChIKey is QKMLBIJMNAQCHA-NJKJBBKJSA-N. The full InChI is InChI=1S/C42H55NO8/c1-28-7-6-19-41(2)38(18-20-42(41,48)27-43(25-33(46)26-44)24-31-12-16-35(50-4)23-39(31)51-5)36-17-9-29(21-32(45)13-8-28)22-37(36)40(47)30-10-14-34(49-3)15-11-30/h7,9-12,14-17,22-23,32-33,38,44-46,48H,6,8,13,18-21,24-27H2,1-5H3/t32-,33-,38-,41-,42+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone?
[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone has a molecular weight of 701.90 g/mol, XLogP of 5.84, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6728196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).