(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one

C53H64N2O7 — CID 162828504

IUPAC(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one
SMILESCCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@@H]2CN[C@]34CC[C@H]5C[C@H](CNC)[C@@H]6C[C@]57C=C[C@H]3C[C@@]1(O)[C@H]2[C@@]74c1cc(O)c(O)cc16
InChIInChI=1S/C53H64N2O7/c1-4-5-7-12-42-44(57)22-38(39-24-48(62-3)47(60)21-35(39)30-56)32(19-31-10-8-6-9-11-31)13-14-33-29-55-52-18-16-36-20-34(28-54-2)41-27-50(36)17-15-37(52)26-51(42,61)49(33)53(50,52)43-25-46(59)45(58)23-40(41)43/h6,8-11,15,17,21,23-25,32-34,36-38,41-42,49,54-56,58-61H,4-5,7,12,16,18-20,22,26-30H2,1-3H3/t32-,33-,34-,36+,37+,38+,41+,42-,49+,50-,51+,52-,53+/m1/s1
InChIKeyYDHPGUWRTMOILE-AEWHNCQASA-N
MW841.10 g/mol
LogP7.38
Rot. Bonds11

About (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one

(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one (PubChem CID 162828504) has the molecular formula C53H64N2O7 and a molecular weight of 841.10 g/mol. Its IUPAC name is (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one.

Molecular Properties

Compound Name(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one
PubChem CID162828504
Molecular FormulaC53H64N2O7
Molecular Weight841.10 g/mol
Exact Mass840.47
IUPAC Name(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one
SMILESCCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@@H]2CN[C@]34CC[C@H]5C[C@H](CNC)[C@@H]6C[C@]57C=C[C@H]3C[C@@]1(O)[C@H]2[C@@]74c1cc(O)c(O)cc16
InChIInChI=1S/C53H64N2O7/c1-4-5-7-12-42-44(57)22-38(39-24-48(62-3)47(60)21-35(39)30-56)32(19-31-10-8-6-9-11-31)13-14-33-29-55-52-18-16-36-20-34(28-54-2)41-27-50(36)17-15-37(52)26-51(42,61)49(33)53(50,52)43-25-46(59)45(58)23-40(41)43/h6,8-11,15,17,21,23-25,32-34,36-38,41-42,49,54-56,58-61H,4-5,7,12,16,18-20,22,26-30H2,1-3H3/t32-,33-,34-,36+,37+,38+,41+,42-,49+,50-,51+,52-,53+/m1/s1
InChIKeyYDHPGUWRTMOILE-AEWHNCQASA-N
XLogP7.38
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.10
LogP ≤ 57.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one with MolForge

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

Launch Full Analysis

Related Compounds

20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-26-(3-hydroxypropyl)-9-(methylaminomethyl)-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one
CID 163081109
40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
CID 163076932
(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
CID 163076933
(1R,4R,7R,10S,11R,15S,16R,17R,24S,25R,29R,32R)-10-benzyl-15,20,21-trihydroxy-11-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-31-(3-hydroxypropyl)-5-azaoctacyclo[22.7.2.11,25.04,17.07,16.017,32.018,23.025,29]tetratriaconta-18,20,22,30-tetraen-8-yn-13-one
CID 163063469
(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162831607
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162864138
34-benzyl-8,25,26,47,56-pentahydroxy-35-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-53-azahexadecacyclo[28.23.3.239,48.17,42.140,48.01,29.03,19.05,10.011,19.013,17.017,22.020,29.023,28.031,52.038,56.044,57]hexaconta-4,6,11,23,25,27,40,42,44(57),58-decaen-32,49-diyn-37-one
CID 162825076
CID 162826920
CID 162826920
CID 162835705
CID 162835705
(1R,10S,14S,17R,20S,21R,25S,26R)-20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-15-azapentacyclo[12.12.0.01,10.02,7.017,26]hexacosa-2,4,6-trien-18-yn-23-one
CID 163101696
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
CID 162855603
N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one?
The IUPAC name of (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one (CID 162828504) is (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one.
What is the SMILES notation for (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one?
The canonical SMILES for (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one is CCCCC[C@@H]1C(=O)C[C@H](c2cc(OC)c(O)cc2CO)[C@@H](Cc2ccccc2)C#C[C@@H]2CN[C@]34CC[C@H]5C[C@H](CNC)[C@@H]6C[C@]57C=C[C@H]3C[C@@]1(O)[C@H]2[C@@]74c1cc(O)c(O)cc16.
What is the InChIKey of (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one?
The InChIKey is YDHPGUWRTMOILE-AEWHNCQASA-N. The full InChI is InChI=1S/C53H64N2O7/c1-4-5-7-12-42-44(57)22-38(39-24-48(62-3)47(60)21-35(39)30-56)32(19-31-10-8-6-9-11-31)13-14-33-29-55-52-18-16-36-20-34(28-54-2)41-27-50(36)17-15-37(52)26-51(42,61)49(33)53(50,52)43-25-46(59)45(58)23-40(41)43/h6,8-11,15,17,21,23-25,32-34,36-38,41-42,49,54-56,58-61H,4-5,7,12,16,18-20,22,26-30H2,1-3H3/t32-,33-,34-,36+,37+,38+,41+,42-,49+,50-,51+,52-,53+/m1/s1.
What are the key properties of (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one?
(1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one has a molecular weight of 841.10 g/mol, XLogP of 7.38, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,11S,14R,17R,20R,21S,24S,25R,27R,30R,31R)-20-benzyl-4,5,25-trihydroxy-21-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-9-(methylaminomethyl)-24-pentyl-15-azaoctacyclo[15.13.1.18,30.01,14.02,7.011,30.014,27.025,31]dotriaconta-2,4,6,28-tetraen-18-yn-23-one is sourced from PubChem (CID 162828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).