[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol

C56H88N2O16 — CID 143882775

About [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol

[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol (PubChem CID 143882775) has the molecular formula C56H88N2O16 and a molecular weight of 1045.32 g/mol. Its IUPAC name is [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol.

Molecular Properties

• Compound Name: [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol
• PubChem CID: 143882775
• Molecular Formula: C56H88N2O16
• Molecular Weight: 1045.32 g/mol
• Exact Mass: 1044.61
• IUPAC Name: [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol
• SMILES: CO.COC1CC(C[C@H]2C3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)CC[C@H]1OC(=O)CN(CCO)CCO
• InChI: InChI=1S/C55H84N2O15.CH4O/c1-33-13-10-9-11-14-34(2)27-36(4)49(62)51(69-8)50(63)37(5)28-35(3)43(60)31-45-42(29-39-18-21-44(46(30-39)68-7)70-47(61)32-56(23-25-58)24-26-59)41-15-12-22-57(48(41)54(66)71-45)53(65)52(64)55(67)38(6)17-20-40(72-55)19-16-33;1-2/h9-11,13-14,28,34-36,38-42,44-46,48,50-51,58-59,63,67H,12,15-27,29-32H2,1-8H3;2H,1H3/b10-9-,14-11-,33-13-,37-28-;/t34-,35-,36?,38?,39?,40-,41?,42+,44-,45+,46?,48?,50?,51+,55?;/m1./s1
• InChIKey: XARVXMFJQMRXTN-XOKZXQCNSA-N
• XLogP: 4.22
• TPSA: 256.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.32
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol?

The IUPAC name of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol (CID 143882775) is [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol.

What is the SMILES notation for [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol?

The canonical SMILES for [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol is CO.COC1CC(C[C@H]2C3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)CC[C@H]1OC(=O)CN(CCO)CCO.

What is the InChIKey of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol?

The InChIKey is XARVXMFJQMRXTN-XOKZXQCNSA-N. The full InChI is InChI=1S/C55H84N2O15.CH4O/c1-33-13-10-9-11-14-34(2)27-36(4)49(62)51(69-8)50(63)37(5)28-35(3)43(60)31-45-42(29-39-18-21-44(46(30-39)68-7)70-47(61)32-56(23-25-58)24-26-59)41-15-12-22-57(48(41)54(66)71-45)53(65)52(64)55(67)38(6)17-20-40(72-55)19-16-33;1-2/h9-11,13-14,28,34-36,38-42,44-46,48,50-51,58-59,63,67H,12,15-27,29-32H2,1-8H3;2H,1H3/b10-9-,14-11-,33-13-,37-28-;/t34-,35-,36?,38?,39?,40-,41?,42+,44-,45+,46?,48?,50?,51+,55?;/m1./s1.

What are the key properties of [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol?

[(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol has a molecular weight of 1045.32 g/mol, XLogP of 4.22, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[[(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] 2-[bis(2-hydroxyethyl)amino]acetate;methanol is sourced from PubChem (CID 143882775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).