[(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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate

C65H76N4O11 — CID 163150339

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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate (PubChem CID 163150339) has the molecular formula C65H76N4O11 and a molecular weight of 1089.34 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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate
• PubChem CID: 163150339
• Molecular Formula: C65H76N4O11
• Molecular Weight: 1089.34 g/mol
• Exact Mass: 1088.55
• 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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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)CC[C@H](c2cccc3c2CC[C@@H]2CCC[C@]32O)C1
• InChI: InChI=1S/C65H76N4O11/c1-4-48(64(76)22-19-35(29-64)40-9-6-10-49-41(40)18-14-37-8-7-21-65(37,49)77)62(75)79-52-28-46-58(74)56-51(73)27-39(31-70)78-60(56)57-54-44-20-23-68-61(66)55(44)43(17-12-33-11-15-38(72)26-45(33)47(54)32-71)42-16-13-34-25-53(67-5-2)69-30-36(34)24-50(42)63(52,3)80-59(46)57/h4,6,9-11,15,20,25-27,30,35,37,42-43,47,50,52-54,67-72,74,76-77H,5,7-8,12-14,16-19,21-24,28-29,31-32,66H2,1-3H3/b48-4+/t35-,37-,42+,43-,47+,50-,52+,53?,54-,63-,64-,65+/m0/s1
• InChIKey: NCMRNBPKMCSWEP-GSPNTGLYSA-N
• XLogP: 7.78
• TPSA: 249.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.34
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate (CID 163150339) 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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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)CC[C@H](c2cccc3c2CC[C@@H]2CCC[C@]32O)C1.

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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate?

The InChIKey is NCMRNBPKMCSWEP-GSPNTGLYSA-N. The full InChI is InChI=1S/C65H76N4O11/c1-4-48(64(76)22-19-35(29-64)40-9-6-10-49-41(40)18-14-37-8-7-21-65(37,49)77)62(75)79-52-28-46-58(74)56-51(73)27-39(31-70)78-60(56)57-54-44-20-23-68-61(66)55(44)43(17-12-33-11-15-38(72)26-45(33)47(54)32-71)42-16-13-34-25-53(67-5-2)69-30-36(34)24-50(42)63(52,3)80-59(46)57/h4,6,9-11,15,20,25-27,30,35,37,42-43,47,50,52-54,67-72,74,76-77H,5,7-8,12-14,16-19,21-24,28-29,31-32,66H2,1-3H3/b48-4+/t35-,37-,42+,43-,47+,50-,52+,53?,54-,63-,64-,65+/m0/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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate has a molecular weight of 1089.34 g/mol, XLogP of 7.78, 8 rotatable bonds, 10 hydrogen bond donors, and 15 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-[(1S,3S)-3-[(3aS,9bR)-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-6-yl]-1-hydroxycyclopentyl]but-2-enoate is sourced from PubChem (CID 163150339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).