[(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate

C35H36N2O8 — CID 162806909

About [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate

[(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate (PubChem CID 162806909) has the molecular formula C35H36N2O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
• PubChem CID: 162806909
• Molecular Formula: C35H36N2O8
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.25
• IUPAC Name: [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](Cc2cccc(O)c2)c2ccnc(N)c2CCC[C@]1(C)O3
• InChI: InChI=1S/C35H36N2O8/c1-4-18(2)34(42)44-27-16-25-30(41)29-26(40)15-21(17-38)43-32(29)28-24(14-19-7-5-8-20(39)13-19)22-10-12-37-33(36)23(22)9-6-11-35(27,3)45-31(25)28/h4-5,7-8,10,12-13,15,24,27,38-39,41H,6,9,11,14,16-17H2,1-3H3,(H2,36,37)/t24-,27+,35+/m1/s1
• InChIKey: TZZWICIXVZWKJH-OENRQRNLSA-N
• XLogP: 4.96
• TPSA: 165.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate?

The IUPAC name of [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate (CID 162806909) is [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate?

The canonical SMILES for [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H](Cc2cccc(O)c2)c2ccnc(N)c2CCC[C@]1(C)O3.

What is the InChIKey of [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate?

The InChIKey is TZZWICIXVZWKJH-OENRQRNLSA-N. The full InChI is InChI=1S/C35H36N2O8/c1-4-18(2)34(42)44-27-16-25-30(41)29-26(40)15-21(17-38)43-32(29)28-24(14-19-7-5-8-20(39)13-19)22-10-12-37-33(36)23(22)9-6-11-35(27,3)45-31(25)28/h4-5,7-8,10,12-13,15,24,27,38-39,41H,6,9,11,14,16-17H2,1-3H3,(H2,36,37)/t24-,27+,35+/m1/s1.

What are the key properties of [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate?

[(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate has a molecular weight of 612.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,12S,22R)-17-amino-8-hydroxy-4-(hydroxymethyl)-22-[(3-hydroxyphenyl)methyl]-12-methyl-6-oxo-3,24-dioxa-18-azapentacyclo[10.10.2.02,7.09,23.016,21]tetracosa-1(23),2(7),4,8,16(21),17,19-heptaen-11-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162806909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).