2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate

C96H146N4O28 — CID 10486764

About 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate

2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 10486764) has the molecular formula C96H146N4O28 and a molecular weight of 1804.22 g/mol. Its IUPAC name is 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
• PubChem CID: 10486764
• Molecular Formula: C96H146N4O28
• Molecular Weight: 1804.22 g/mol
• Exact Mass: 1803.01
• IUPAC Name: 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
• SMILES: CO[C@H]1C[C@@H](C)C/C(C)=C\[C@@H](CCOC(=O)NCc2ccc(CNC(=O)OCCC3/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]4O[C@@](O)(C(=O)C(=O)N5CCCCC5C(=O)O[C@H](/C(C)=C/[C@@H]5CC[C@@H](O)[C@H](OC)C5)[C@H](C)[C@@H](O)CC3=O)[C@H](C)C[C@@H]4OC)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C96H146N4O28/c1-53-37-55(3)41-79(119-13)85-81(121-15)45-59(7)95(115,127-85)87(107)89(109)99-33-19-17-21-69(99)91(111)125-83(57(5)43-65-27-29-71(101)77(47-65)117-11)61(9)73(103)49-75(105)67(39-53)31-35-123-93(113)97-51-63-23-25-64(26-24-63)52-98-94(114)124-36-32-68-40-54(2)38-56(4)42-80(120-14)86-82(122-16)46-60(8)96(116,128-86)88(108)90(110)100-34-20-18-22-70(100)92(112)126-84(62(10)74(104)50-76(68)106)58(6)44-66-28-30-72(102)78(48-66)118-12/h23-26,39-40,43-44,55-56,59-62,65-74,77-86,101-104,115-116H,17-22,27-38,41-42,45-52H2,1-16H3,(H,97,113)(H,98,114)/b53-39-,54-40+,57-43+,58-44+/t55-,56-,59+,60+,61+,62+,65-,66-,67+,68?,69?,70?,71+,72+,73-,74-,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,95+,96+/m0/s1
• InChIKey: XSCDUIZFDHOIGP-SWYFENDUSA-N
• XLogP: 9.07
• TPSA: 433.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.22
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 10486764) is 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate is CO[C@H]1C[C@@H](C)C/C(C)=C\[C@@H](CCOC(=O)NCc2ccc(CNC(=O)OCCC3/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]4O[C@@](O)(C(=O)C(=O)N5CCCCC5C(=O)O[C@H](/C(C)=C/[C@@H]5CC[C@@H](O)[C@H](OC)C5)[C@H](C)[C@@H](O)CC3=O)[C@H](C)C[C@@H]4OC)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C.

What is the InChIKey of 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?

The InChIKey is XSCDUIZFDHOIGP-SWYFENDUSA-N. The full InChI is InChI=1S/C96H146N4O28/c1-53-37-55(3)41-79(119-13)85-81(121-15)45-59(7)95(115,127-85)87(107)89(109)99-33-19-17-21-69(99)91(111)125-83(57(5)43-65-27-29-71(101)77(47-65)117-11)61(9)73(103)49-75(105)67(39-53)31-35-123-93(113)97-51-63-23-25-64(26-24-63)52-98-94(114)124-36-32-68-40-54(2)38-56(4)42-80(120-14)86-82(122-16)46-60(8)96(116,128-86)88(108)90(110)100-34-20-18-22-70(100)92(112)126-84(62(10)74(104)50-76(68)106)58(6)44-66-28-30-72(102)78(48-66)118-12/h23-26,39-40,43-44,55-56,59-62,65-74,77-86,101-104,115-116H,17-22,27-38,41-42,45-52H2,1-16H3,(H,97,113)(H,98,114)/b53-39-,54-40+,57-43+,58-44+/t55-,56-,59+,60+,61+,62+,65-,66-,67+,68?,69?,70?,71+,72+,73-,74-,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,95+,96+/m0/s1.

What are the key properties of 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?

2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 1804.22 g/mol, XLogP of 9.07, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl N-[[4-[[2-[(1R,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10486764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).