[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate

C79H90N4O12 — CID 163144488

About [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate

[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate (PubChem CID 163144488) has the molecular formula C79H90N4O12 and a molecular weight of 1287.60 g/mol. Its IUPAC name is [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate.

Molecular Properties

• Compound Name: [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate
• PubChem CID: 163144488
• Molecular Formula: C79H90N4O12
• Molecular Weight: 1287.60 g/mol
• Exact Mass: 1286.66
• IUPAC Name: [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate
• SMILES: CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(C4CCC5=C6C=CC(C)NC6NC=C5CC4C1(C)O3)C1(CCCC1)Cc1ccc(O)cc1C2CO)C1(O)CC2c3cccc4c3C35CC1C2C=C3C=CC(CC(O)CC(C)C)(C5)C4O
• InChI: InChI=1S/C79H90N4O12/c1-6-57(79(92)32-55-47-10-9-11-51-66(47)78-33-59(79)53(55)26-42(78)18-22-77(37-78,71(51)90)31-44(87)24-38(2)3)74(91)94-61-29-54-68(89)64-60(88)28-45(35-84)93-70(64)65-62-50-19-23-81-72(80)63(50)67(76(20-7-8-21-76)30-40-13-14-43(86)27-52(40)56(62)36-85)49-17-16-46-41(25-58(49)75(61,5)95-69(54)65)34-82-73-48(46)15-12-39(4)83-73/h6,9-15,18-19,22,26-28,34,38-39,44,49,53,55-56,58-59,61-62,67,71,73,81-87,89-90,92H,7-8,16-17,20-21,23-25,29-33,35-37,80H2,1-5H3
• InChIKey: LADDJMHNZBXYCR-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 269.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1287.60
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate?

The IUPAC name of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate (CID 163144488) is [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate.

What is the SMILES notation for [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate?

The canonical SMILES for [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate is CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(C4CCC5=C6C=CC(C)NC6NC=C5CC4C1(C)O3)C1(CCCC1)Cc1ccc(O)cc1C2CO)C1(O)CC2c3cccc4c3C35CC1C2C=C3C=CC(CC(O)CC(C)C)(C5)C4O.

What is the InChIKey of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate?

The InChIKey is LADDJMHNZBXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H90N4O12/c1-6-57(79(92)32-55-47-10-9-11-51-66(47)78-33-59(79)53(55)26-42(78)18-22-77(37-78,71(51)90)31-44(87)24-38(2)3)74(91)94-61-29-54-68(89)64-60(88)28-45(35-84)93-70(64)65-62-50-19-23-81-72(80)63(50)67(76(20-7-8-21-76)30-40-13-14-43(86)27-52(40)56(62)36-85)49-17-16-46-41(25-58(49)75(61,5)95-69(54)65)34-82-73-48(46)15-12-39(4)83-73/h6,9-15,18-19,22,26-28,34,38-39,44,49,53,55-56,58-59,61-62,67,71,73,81-87,89-90,92H,7-8,16-17,20-21,23-25,29-33,35-37,80H2,1-5H3.

What are the key properties of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate?

[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate has a molecular weight of 1287.60 g/mol, XLogP of 10.15, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,22,24,32(37),33,35,39,43-dodecaene-30,1'-cyclopentane]-45-yl] 2-[4,13-dihydroxy-12-(2-hydroxy-4-methylpentyl)-4-hexacyclo[10.7.1.01,9.03,7.06,18.014,19]icosa-8,10,14,16,18-pentaenyl]but-2-enoate is sourced from PubChem (CID 163144488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).