[(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate

C69H84N4O12 — CID 163160132

About [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate

[(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate (PubChem CID 163160132) has the molecular formula C69H84N4O12 and a molecular weight of 1161.45 g/mol. Its IUPAC name is [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate.

Molecular Properties

• Compound Name: [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate
• PubChem CID: 163160132
• Molecular Formula: C69H84N4O12
• Molecular Weight: 1161.45 g/mol
• Exact Mass: 1160.61
• IUPAC Name: [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate
• SMILES: C/C=C(\C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@H]2CO)[C@H]2CCC4=CC(NCC)NC=C4C[C@@H]2[C@]1(C)O3)[C@]1(O)C[C@@H]2C[C@H]1C[C@H]1C[C@@H](C[C@H](O)CC(C)C)[C@H](O)c3cccc2c31
• InChI: InChI=1S/C69H84N4O12/c1-6-52(69(82)29-38-22-40(69)21-36-20-37(23-42(77)19-33(3)4)62(79)48-10-8-9-44(38)57(36)48)67(81)84-55-28-50-63(80)60-54(78)27-43(31-74)83-65(60)61-58-47-17-18-72-66(70)59(47)46(16-12-34-11-14-41(76)26-49(34)51(58)32-75)45-15-13-35-25-56(71-7-2)73-30-39(35)24-53(45)68(55,5)85-64(50)61/h6,8-11,14,17,25-27,30,33,36-38,40,42,45-46,51,53,55-56,58,62,71-77,79-80,82H,7,12-13,15-16,18-24,28-29,31-32,70H2,1-5H3/b52-6+/t36-,37+,38+,40-,42-,45-,46+,51-,53+,55-,56?,58+,62+,68+,69+/m1/s1
• InChIKey: QQYJMZBODRMLRG-QSTCEABLSA-N
• XLogP: 8.41
• TPSA: 269.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.45
LogP ≤ 5	8.41
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 [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate?

The IUPAC name of [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate (CID 163160132) is [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate.

What is the SMILES notation for [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate?

The canonical SMILES for [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate is C/C=C(\C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@H]2CO)[C@H]2CCC4=CC(NCC)NC=C4C[C@@H]2[C@]1(C)O3)[C@]1(O)C[C@@H]2C[C@H]1C[C@H]1C[C@@H](C[C@H](O)CC(C)C)[C@H](O)c3cccc2c31.

What is the InChIKey of [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate?

The InChIKey is QQYJMZBODRMLRG-QSTCEABLSA-N. The full InChI is InChI=1S/C69H84N4O12/c1-6-52(69(82)29-38-22-40(69)21-36-20-37(23-42(77)19-33(3)4)62(79)48-10-8-9-44(38)57(36)48)67(81)84-55-28-50-63(80)60-54(78)27-43(31-74)83-65(60)61-58-47-17-18-72-66(70)59(47)46(16-12-34-11-14-41(76)26-49(34)51(58)32-75)45-15-13-35-25-56(71-7-2)73-30-39(35)24-53(45)68(55,5)85-64(50)61/h6,8-11,14,17,25-27,30,33,36-38,40,42,45-46,51,53,55-56,58,62,71-77,79-80,82H,7,12-13,15-16,18-24,28-29,31-32,70H2,1-5H3/b52-6+/t36-,37+,38+,40-,42-,45-,46+,51-,53+,55-,56?,58+,62+,68+,69+/m1/s1.

What are the key properties of [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate?

[(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate has a molecular weight of 1161.45 g/mol, XLogP of 8.41, 11 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13S,14S,24R,25S,34S,41R)-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] (Z)-2-[(1R,3S,4S,10S,12S,13S)-4,12-dihydroxy-3-[(2R)-2-hydroxy-4-methylpentyl]-12-tetracyclo[7.5.1.110,13.05,15]hexadeca-5,7,9(15)-trienyl]but-2-enoate is sourced from PubChem (CID 163160132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).