[(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate

C58H70N4O10 — CID 163171145

About [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate

[(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate (PubChem CID 163171145) has the molecular formula C58H70N4O10 and a molecular weight of 983.22 g/mol. Its IUPAC name is [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate.

Molecular Properties

• Compound Name: [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate
• PubChem CID: 163171145
• Molecular Formula: C58H70N4O10
• Molecular Weight: 983.22 g/mol
• Exact Mass: 982.51
• IUPAC Name: [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(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]([C@@H]4CCC5=C6CC[C@H](C)NC6NC=C5C[C@@H]4[C@]1(C)O3)C1(CCCC1)Cc1ccc(O)cc1[C@@H]2CO)C1(O)CCCC1
• InChI: InChI=1S/C58H70N4O10/c1-4-41(58(69)18-7-8-19-58)55(68)71-44-24-39-50(67)47-43(66)23-33(27-63)70-52(47)48-45-37-15-20-60-53(59)46(37)49(57(16-5-6-17-57)25-30-10-11-32(65)22-38(30)40(45)28-64)36-14-13-34-31(21-42(36)56(44,3)72-51(39)48)26-61-54-35(34)12-9-29(2)62-54/h4,10-11,15,22-23,26,29,36,40,42,44-45,49,54,60-65,67,69H,5-9,12-14,16-21,24-25,27-28,59H2,1-3H3/b41-4+/t29-,36+,40-,42-,44+,45-,49+,54?,56-/m0/s1
• InChIKey: VKUBAGZWPFTTAL-PWNVHAJZSA-N
• XLogP: 7.16
• TPSA: 229.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.22
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

The IUPAC name of [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate (CID 163171145) is [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate.

What is the SMILES notation for [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

The canonical SMILES for [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(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]([C@@H]4CCC5=C6CC[C@H](C)NC6NC=C5C[C@@H]4[C@]1(C)O3)C1(CCCC1)Cc1ccc(O)cc1[C@@H]2CO)C1(O)CCCC1.

What is the InChIKey of [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

The InChIKey is VKUBAGZWPFTTAL-PWNVHAJZSA-N. The full InChI is InChI=1S/C58H70N4O10/c1-4-41(58(69)18-7-8-19-58)55(68)71-44-24-39-50(67)47-43(66)23-33(27-63)70-52(47)48-45-37-15-20-60-53(59)46(37)49(57(16-5-6-17-57)25-30-10-11-32(65)22-38(30)40(45)28-64)36-14-13-34-31(21-42(36)56(44,3)72-51(39)48)26-61-54-35(34)12-9-29(2)62-54/h4,10-11,15,22-23,26,29,36,40,42,44-45,49,54,60-65,67,69H,5-9,12-14,16-21,24-25,27-28,59H2,1-3H3/b41-4+/t29-,36+,40-,42-,44+,45-,49+,54?,56-/m0/s1.

What are the key properties of [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate?

[(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate has a molecular weight of 983.22 g/mol, XLogP of 7.16, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13S,14S,21S,28S,29S,38R,45R)-43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxospiro[4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,24,32(37),33,35,39,43-undecaene-30,1'-cyclopentane]-45-yl] (Z)-2-(1-hydroxycyclopentyl)but-2-enoate is sourced from PubChem (CID 163171145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).