2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid

C73H92N14O19 — CID 139589572

About 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid

2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid (PubChem CID 139589572) has the molecular formula C73H92N14O19 and a molecular weight of 1469.62 g/mol. Its IUPAC name is 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid
• PubChem CID: 139589572
• Molecular Formula: C73H92N14O19
• Molecular Weight: 1469.62 g/mol
• Exact Mass: 1468.67
• IUPAC Name: 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid
• SMILES: C/C=C\c1cccnc1/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H]1C
• InChI: InChI=1S/C73H92N14O19/c1-9-17-41-20-15-30-74-47(41)28-29-53(88)82-56-39(6)77-69(101)57(60(92)38(4)5)84-65(97)49(32-37(2)3)81-71(103)72(104)86-66(98)50(33-44-35-75-48-22-14-13-21-46(44)48)80-70(102)58(61(93)43-24-26-45(106-8)27-25-43)85-67(99)52-23-16-31-87(52)73(105)59(62(94)42-18-11-10-12-19-42)83-54(89)36-76-64(96)51(34-55(90)91)79-63(95)40(7)78-68(56)100/h9-15,17-22,24-30,35,37-40,49-52,56-62,72,75,92-94,104H,16,23,31-34,36H2,1-8H3,(H,76,96)(H,77,101)(H,78,100)(H,79,95)(H,80,102)(H,81,103)(H,82,88)(H,83,89)(H,84,97)(H,85,99)(H,86,98)(H,90,91)/b17-9-,29-28+/t39-,40+,49-,50-,51+,52+,56+,57-,58+,59+,60+,61+,62+,72+/m1/s1
• InChIKey: JBGYBEWLQXNGAT-WWERJTNOSA-N
• XLogP: -1.18
• TPSA: 496.54 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.62
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid?

The IUPAC name of 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid (CID 139589572) is 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid is C/C=C\c1cccnc1/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H]1C.

What is the InChIKey of 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid?

The InChIKey is JBGYBEWLQXNGAT-WWERJTNOSA-N. The full InChI is InChI=1S/C73H92N14O19/c1-9-17-41-20-15-30-74-47(41)28-29-53(88)82-56-39(6)77-69(101)57(60(92)38(4)5)84-65(97)49(32-37(2)3)81-71(103)72(104)86-66(98)50(33-44-35-75-48-22-14-13-21-46(44)48)80-70(102)58(61(93)43-24-26-45(106-8)27-25-43)85-67(99)52-23-16-31-87(52)73(105)59(62(94)42-18-11-10-12-19-42)83-54(89)36-76-64(96)51(34-55(90)91)79-63(95)40(7)78-68(56)100/h9-15,17-22,24-30,35,37-40,49-52,56-62,72,75,92-94,104H,16,23,31-34,36H2,1-8H3,(H,76,96)(H,77,101)(H,78,100)(H,79,95)(H,80,102)(H,81,103)(H,82,88)(H,83,89)(H,84,97)(H,85,99)(H,86,98)(H,90,91)/b17-9-,29-28+/t39-,40+,49-,50-,51+,52+,56+,57-,58+,59+,60+,61+,62+,72+/m1/s1.

What are the key properties of 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid?

2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid has a molecular weight of 1469.62 g/mol, XLogP of -1.18, 17 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid is sourced from PubChem (CID 139589572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).