[(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate

C60H75N5O10 — CID 163157442

About [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate

[(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate (PubChem CID 163157442) has the molecular formula C60H75N5O10 and a molecular weight of 1026.28 g/mol. Its IUPAC name is [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate.

Molecular Properties

• Compound Name: [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate
• PubChem CID: 163157442
• Molecular Formula: C60H75N5O10
• Molecular Weight: 1026.28 g/mol
• Exact Mass: 1025.55
• IUPAC Name: [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]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]([C@H]4CCC5=CC(NCC)NC=C5C[C@@H]4[C@]1(C)O3)C1(CCCC1)Cc1ccc(O)cc1[C@@H]2CO)[C@@]1(O)CCC2(CCNCC2)C1
• InChI: InChI=1S/C60H75N5O10/c1-4-42(60(72)16-15-58(31-60)17-20-62-21-18-58)56(71)74-45-26-40-52(70)49-44(69)25-36(29-66)73-54(49)50-47-38-12-19-64-55(61)48(38)51(59(13-6-7-14-59)27-33-8-10-35(68)24-39(33)41(47)30-67)37-11-9-32-23-46(63-5-2)65-28-34(32)22-43(37)57(45,3)75-53(40)50/h4,8,10,12,23-25,28,37,41,43,45-47,51,62-68,70,72H,5-7,9,11,13-22,26-27,29-31,61H2,1-3H3/b42-4+/t37-,41-,43-,45+,46?,47+,51-,57-,60+/m0/s1
• InChIKey: PQXKWDRMIJVRLP-ZWJLTQJXSA-N
• XLogP: 6.60
• TPSA: 241.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.28
LogP ≤ 5	6.60
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 [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate?

The IUPAC name of [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate (CID 163157442) is [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate.

What is the SMILES notation for [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate?

The canonical SMILES for [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]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]([C@H]4CCC5=CC(NCC)NC=C5C[C@@H]4[C@]1(C)O3)C1(CCCC1)Cc1ccc(O)cc1[C@@H]2CO)[C@@]1(O)CCC2(CCNCC2)C1.

What is the InChIKey of [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate?

The InChIKey is PQXKWDRMIJVRLP-ZWJLTQJXSA-N. The full InChI is InChI=1S/C60H75N5O10/c1-4-42(60(72)16-15-58(31-60)17-20-62-21-18-58)56(71)74-45-26-40-52(70)49-44(69)25-36(29-66)73-54(49)50-47-38-12-19-64-55(61)48(38)51(59(13-6-7-14-59)27-33-8-10-35(68)24-39(33)41(47)30-67)37-11-9-32-23-46(63-5-2)65-28-34(32)22-43(37)57(45,3)75-53(40)50/h4,8,10,12,23-25,28,37,41,43,45-47,51,62-68,70,72H,5-7,9,11,13-22,26-27,29-31,61H2,1-3H3/b42-4+/t37-,41-,43-,45+,46?,47+,51-,57-,60+/m0/s1.

What are the key properties of [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate?

[(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate has a molecular weight of 1026.28 g/mol, XLogP of 6.60, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13S,14S,24R,25R,34R,41R)-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] (Z)-2-[(3R)-3-hydroxy-8-azaspiro[4.5]decan-3-yl]but-2-enoate is sourced from PubChem (CID 163157442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).