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

C74H92N12O20 — CID 175785527

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

(2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid (PubChem CID 175785527) has the molecular formula C74H92N12O20 and a molecular weight of 1469.61 g/mol. Its IUPAC name is (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid
• PubChem CID: 175785527
• Molecular Formula: C74H92N12O20
• Molecular Weight: 1469.61 g/mol
• Exact Mass: 1468.66
• IUPAC Name: (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid
• SMILES: C/C=C\c1ccccc1/C=C/C(=O)N[C@@H]1/C(O)=N\[C@@H](C)/C(O)=N/[C@@H]([C@H](C)C(=O)O)/C(O)=N/C/C(O)=N/[C@@H](C(O)c2ccccc2)C(=O)N2CCC[C@H]2/C(O)=N/[C@@H](C(O)c2ccc(OC)cc2)/C(O)=N/[C@H](c2c[nH]c3ccccc23)C(O)=NC(O)/C(O)=N/[C@H](CC(C)C)/C(O)=N/[C@@H]([C@@H](O)C(C)C)C(=O)OC1C
• InChI: InChI=1S/C74H92N12O20/c1-10-19-42-20-14-15-21-43(42)29-32-52(87)79-55-41(8)106-74(104)59(60(89)38(4)5)84-64(93)50(34-37(2)3)78-70(99)71(100)85-68(97)56(48-35-75-49-25-17-16-24-47(48)49)82-69(98)57(61(90)45-27-30-46(105-9)31-28-45)83-65(94)51-26-18-33-86(51)72(101)58(62(91)44-22-12-11-13-23-44)80-53(88)36-76-66(95)54(39(6)73(102)103)81-63(92)40(7)77-67(55)96/h10-17,19-25,27-32,35,37-41,50-51,54-62,71,75,89-91,100H,18,26,33-34,36H2,1-9H3,(H,76,95)(H,77,96)(H,78,99)(H,79,87)(H,80,88)(H,81,92)(H,82,98)(H,83,94)(H,84,93)(H,85,97)(H,102,103)/b19-10-,32-29+/t39-,40-,41?,50+,51-,54-,55-,56+,57-,58-,59-,60-,61?,62?,71?/m0/s1
• InChIKey: ZYHYWMVLYDLDJA-BDIPROMVSA-N
• XLogP: 7.79
• TPSA: 512.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.61
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	16
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 (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid?

The IUPAC name of (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid (CID 175785527) is (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid is C/C=C\c1ccccc1/C=C/C(=O)N[C@@H]1/C(O)=N\[C@@H](C)/C(O)=N/[C@@H]([C@H](C)C(=O)O)/C(O)=N/C/C(O)=N/[C@@H](C(O)c2ccccc2)C(=O)N2CCC[C@H]2/C(O)=N/[C@@H](C(O)c2ccc(OC)cc2)/C(O)=N/[C@H](c2c[nH]c3ccccc23)C(O)=NC(O)/C(O)=N/[C@H](CC(C)C)/C(O)=N/[C@@H]([C@@H](O)C(C)C)C(=O)OC1C.

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

The InChIKey is ZYHYWMVLYDLDJA-BDIPROMVSA-N. The full InChI is InChI=1S/C74H92N12O20/c1-10-19-42-20-14-15-21-43(42)29-32-52(87)79-55-41(8)106-74(104)59(60(89)38(4)5)84-64(93)50(34-37(2)3)78-70(99)71(100)85-68(97)56(48-35-75-49-25-17-16-24-47(48)49)82-69(98)57(61(90)45-27-30-46(105-9)31-28-45)83-65(94)51-26-18-33-86(51)72(101)58(62(91)44-22-12-11-13-23-44)80-53(88)36-76-66(95)54(39(6)73(102)103)81-63(92)40(7)77-67(55)96/h10-17,19-25,27-32,35,37-41,50-51,54-62,71,75,89-91,100H,18,26,33-34,36H2,1-9H3,(H,76,95)(H,77,96)(H,78,99)(H,79,87)(H,80,88)(H,81,92)(H,82,98)(H,83,94)(H,84,93)(H,85,97)(H,102,103)/b19-10-,32-29+/t39-,40-,41?,50+,51-,54-,55-,56+,57-,58-,59-,60-,61?,62?,71?/m0/s1.

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

(2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid has a molecular weight of 1469.61 g/mol, XLogP of 7.79, 16 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,9S,12S,15S,19S,22R,28R,31S,34S)-5,8,11,14,21,24,25,27,30,33-decahydroxy-31-[hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[hydroxy(phenyl)methyl]-28-(1H-indol-3-yl)-12,16-dimethyl-22-(2-methylpropyl)-2,18-dioxo-15-[[(E)-3-[2-[(Z)-prop-1-enyl]phenyl]prop-2-enoyl]amino]-17-oxa-1,4,7,10,13,20,23,26,29,32-decazabicyclo[32.3.0]heptatriaconta-4,7,10,13,20,23,26,29,32-nonaen-9-yl]propanoic acid is sourced from PubChem (CID 175785527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).