[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate

C67H76N4O12 — CID 163129588

About [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate

[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate (PubChem CID 163129588) has the molecular formula C67H76N4O12 and a molecular weight of 1129.36 g/mol. Its IUPAC name is [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate.

Molecular Properties

• Compound Name: [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate
• PubChem CID: 163129588
• Molecular Formula: C67H76N4O12
• Molecular Weight: 1129.36 g/mol
• Exact Mass: 1128.55
• IUPAC Name: [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate
• SMILES: CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(CCc4ccc(O)cc4C2CO)C2CCC4=CC(NCC)NC=C4CC2C1(C)O3)C1(O)CC2CC1C=C1c3c2cccc3C(O)C2CC(O)CCC12
• InChI: InChI=1S/C67H76N4O12/c1-4-50(67(80)27-33-19-35(67)22-46-40-16-13-37(75)24-47(40)60(77)44-8-6-7-39(33)55(44)46)65(79)82-53-26-48-61(78)58-52(76)25-38(29-72)81-63(58)59-56-43-17-18-70-64(68)57(43)42(15-10-31-9-12-36(74)23-45(31)49(56)30-73)41-14-11-32-21-54(69-5-2)71-28-34(32)20-51(41)66(53,3)83-62(48)59/h4,6-9,12,17,21-23,25,28,33,35,37,40-42,47,49,51,53-54,56,60,69-75,77-78,80H,5,10-11,13-16,18-20,24,26-27,29-30,68H2,1-3H3
• InChIKey: FPYRYWTYVLYMNV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 269.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.36
LogP ≤ 5	7.30
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 [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate?

The IUPAC name of [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate (CID 163129588) is [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate.

What is the SMILES notation for [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate?

The canonical SMILES for [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate is CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(CCc4ccc(O)cc4C2CO)C2CCC4=CC(NCC)NC=C4CC2C1(C)O3)C1(O)CC2CC1C=C1c3c2cccc3C(O)C2CC(O)CCC12.

What is the InChIKey of [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate?

The InChIKey is FPYRYWTYVLYMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76N4O12/c1-4-50(67(80)27-33-19-35(67)22-46-40-16-13-37(75)24-47(40)60(77)44-8-6-7-39(33)55(44)46)65(79)82-53-26-48-61(78)58-52(76)25-38(29-72)81-63(58)59-56-43-17-18-70-64(68)57(43)42(15-10-31-9-12-36(74)23-45(31)49(56)30-73)41-14-11-32-21-54(69-5-2)71-28-34(32)20-51(41)66(53,3)83-62(48)59/h4,6-9,12,17,21-23,25,28,33,35,37,40-42,47,49,51,53-54,56,60,69-75,77-78,80H,5,10-11,13-16,18-20,24,26-27,29-30,68H2,1-3H3.

What are the key properties of [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate?

[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate has a molecular weight of 1129.36 g/mol, XLogP of 7.30, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxo-4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaen-41-yl] 2-(4,12,15-trihydroxy-4-pentacyclo[9.7.1.13,6.07,19.013,18]icosa-1,7(19),8,10-tetraenyl)but-2-enoate is sourced from PubChem (CID 163129588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).