(2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C70H72N4O20 — CID 169276796

IUPAC(2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2[C@H]1C[C@H]1O[C@@H](c3ccc(CC4CC5(CO4)CN(C(=O)OCc4ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(NC(=O)CCNC(=O)C(=O)CC(=O)N6Cc7ccccc7C#Cc7ccccc76)c4)C5)cc3)O[C@@]21C(=O)CO
InChIInChI=1S/C70H72N4O20/c1-68-22-20-44(76)26-43(68)17-18-46-47-27-55-70(54(79)32-75,48(47)28-51(77)58(46)68)94-65(92-55)41-13-10-37(11-14-41)24-45-30-69(36-90-45)34-73(35-69)67(88)89-33-38-12-19-53(91-66-61(84)59(82)60(83)62(93-66)64(86)87)49(25-38)72-56(80)21-23-71-63(85)52(78)29-57(81)74-31-42-8-3-2-6-39(42)15-16-40-7-4-5-9-50(40)74/h2-14,19-20,22,25-26,45-48,51,55,58-62,65-66,75,77,82-84H,17-18,21,23-24,27-36H2,1H3,(H,71,85)(H,72,80)(H,86,87)/t45?,46-,47-,48?,51-,55+,58+,59-,60-,61+,62-,65+,66+,68-,70+/m0/s1
InChIKeyVPPCHJLQVLBCOR-AUHNATLPSA-N
MW1289.35 g/mol
LogP3.49
Rot. Bonds17

About (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169276796) has the molecular formula C70H72N4O20 and a molecular weight of 1289.35 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169276796
Molecular FormulaC70H72N4O20
Molecular Weight1289.35 g/mol
Exact Mass1288.47
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2[C@H]1C[C@H]1O[C@@H](c3ccc(CC4CC5(CO4)CN(C(=O)OCc4ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(NC(=O)CCNC(=O)C(=O)CC(=O)N6Cc7ccccc7C#Cc7ccccc76)c4)C5)cc3)O[C@@]21C(=O)CO
InChIInChI=1S/C70H72N4O20/c1-68-22-20-44(76)26-43(68)17-18-46-47-27-55-70(54(79)32-75,48(47)28-51(77)58(46)68)94-65(92-55)41-13-10-37(11-14-41)24-45-30-69(36-90-45)34-73(35-69)67(88)89-33-38-12-19-53(91-66-61(84)59(82)60(83)62(93-66)64(86)87)49(25-38)72-56(80)21-23-71-63(85)52(78)29-57(81)74-31-42-8-3-2-6-39(42)15-16-40-7-4-5-9-50(40)74/h2-14,19-20,22,25-26,45-48,51,55,58-62,65-66,75,77,82-84H,17-18,21,23-24,27-36H2,1H3,(H,71,85)(H,72,80)(H,86,87)/t45?,46-,47-,48?,51-,55+,58+,59-,60-,61+,62-,65+,66+,68-,70+/m0/s1
InChIKeyVPPCHJLQVLBCOR-AUHNATLPSA-N
XLogP3.49
TPSA343.86 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.35
LogP ≤ 53.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169276796) is (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2[C@H]1C[C@H]1O[C@@H](c3ccc(CC4CC5(CO4)CN(C(=O)OCc4ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(NC(=O)CCNC(=O)C(=O)CC(=O)N6Cc7ccccc7C#Cc7ccccc76)c4)C5)cc3)O[C@@]21C(=O)CO.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VPPCHJLQVLBCOR-AUHNATLPSA-N. The full InChI is InChI=1S/C70H72N4O20/c1-68-22-20-44(76)26-43(68)17-18-46-47-27-55-70(54(79)32-75,48(47)28-51(77)58(46)68)94-65(92-55)41-13-10-37(11-14-41)24-45-30-69(36-90-45)34-73(35-69)67(88)89-33-38-12-19-53(91-66-61(84)59(82)60(83)62(93-66)64(86)87)49(25-38)72-56(80)21-23-71-63(85)52(78)29-57(81)74-31-42-8-3-2-6-39(42)15-16-40-7-4-5-9-50(40)74/h2-14,19-20,22,25-26,45-48,51,55,58-62,65-66,75,77,82-84H,17-18,21,23-24,27-36H2,1H3,(H,71,85)(H,72,80)(H,86,87)/t45?,46-,47-,48?,51-,55+,58+,59-,60-,61+,62-,65+,66+,68-,70+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1289.35 g/mol, XLogP of 3.49, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2,4-dioxobutanoyl]amino]propanoylamino]-4-[[7-[[4-[(1S,2S,4R,6R,8S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-6-oxa-2-azaspiro[3.4]octane-2-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169276796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).