[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate

C66H80N4O12 — CID 163141117

About [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate

[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate (PubChem CID 163141117) has the molecular formula C66H80N4O12 and a molecular weight of 1121.38 g/mol. Its IUPAC name is [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate.

Molecular Properties

• Compound Name: [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate
• PubChem CID: 163141117
• Molecular Formula: C66H80N4O12
• Molecular Weight: 1121.38 g/mol
• Exact Mass: 1120.58
• IUPAC Name: [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate
• SMILES: CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(C4CCC5=CC(NCC)NC=C5CC4C1(C)O3)C1(CCCC1)Cc1ccc(O)cc1C2CO)C1(O)CCC(c2cccc(C(O)CCCO)c2)C1
• InChI: InChI=1S/C66H80N4O12/c1-4-48(66(79)21-17-38(31-66)35-10-8-11-37(24-35)50(75)12-9-23-71)63(78)81-52-29-46-59(77)56-51(76)28-42(33-72)80-61(56)57-54-44-18-22-69-62(67)55(44)58(65(19-6-7-20-65)30-39-13-15-41(74)27-45(39)47(54)34-73)43-16-14-36-26-53(68-5-2)70-32-40(36)25-49(43)64(52,3)82-60(46)57/h4,8,10-11,13,15,18,24,26-28,32,38,43,47,49-50,52-54,58,68-75,77,79H,5-7,9,12,14,16-17,19-23,25,29-31,33-34,67H2,1-3H3
• InChIKey: JUXUWUOFJOXFOX-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 269.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.38
LogP ≤ 5	7.82
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-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate?

The IUPAC name of [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate (CID 163141117) is [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate.

What is the SMILES notation for [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate?

The canonical SMILES for [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate is CC=C(C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)C2C4=CCNC(N)=C4C(C4CCC5=CC(NCC)NC=C5CC4C1(C)O3)C1(CCCC1)Cc1ccc(O)cc1C2CO)C1(O)CCC(c2cccc(C(O)CCCO)c2)C1.

What is the InChIKey of [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate?

The InChIKey is JUXUWUOFJOXFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80N4O12/c1-4-48(66(79)21-17-38(31-66)35-10-8-11-37(24-35)50(75)12-9-23-71)63(78)81-52-29-46-59(77)56-51(76)28-42(33-72)80-61(56)57-54-44-18-22-69-62(67)55(44)58(65(19-6-7-20-65)30-39-13-15-41(74)27-45(39)47(54)34-73)43-16-14-36-26-53(68-5-2)70-32-40(36)25-49(43)64(52,3)82-60(46)57/h4,8,10-11,13,15,18,24,26-28,32,38,43,47,49-50,52-54,58,68-75,77,79H,5-7,9,12,14,16-17,19-23,25,29-31,33-34,67H2,1-3H3.

What are the key properties of [39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate?

[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate has a molecular weight of 1121.38 g/mol, XLogP of 7.82, 12 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-oxospiro[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-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate is sourced from PubChem (CID 163141117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).