[(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C72H103N11O28 — CID 126638690

About [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 126638690) has the molecular formula C72H103N11O28 and a molecular weight of 1570.66 g/mol. Its IUPAC name is [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 126638690
• Molecular Formula: C72H103N11O28
• Molecular Weight: 1570.66 g/mol
• Exact Mass: 1569.70
• IUPAC Name: [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)NCCNC(C)C(=O)NCC5NC(=O)C(C(C)=O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC5=O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)[C@H](O)[C@@H](C)[C@@H](O)C(C)C(OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C72H103N11O28/c1-28(2)39-22-43(88)42(26-84)80-67(102)41(79-70(105)52(37(11)86)81-68(103)44(89)25-77-69(104)51(36(10)85)82-71(106)53(83-66(39)101)58(95)59(96)63(73)98)24-76-65(100)35(9)74-19-20-75-47(90)27-108-46-23-40-57(94)49-48(46)50-61(34(8)56(49)93)111-72(13,62(50)97)109-21-18-45(107-14)31(5)60(110-38(12)87)33(7)55(92)32(6)54(91)29(3)16-15-17-30(4)64(99)78-40/h15-18,21,23,28-29,31-33,35-36,39,41-42,44-45,51-55,58-60,74,84-85,89,91-96H,19-20,22,24-27H2,1-14H3,(H2,73,98)(H,75,90)(H,76,100)(H,77,104)(H,78,99)(H,79,105)(H,80,102)(H,81,103)(H,82,106)(H,83,101)/b16-15+,21-18+,30-17-/t29?,31-,32-,33?,35?,36?,39?,41?,42?,44?,45+,51?,52?,53?,54+,55-,58?,59?,60?,72+/m1/s1
• InChIKey: ILXNYZRPZRKWCN-YWQHIJFVSA-N
• XLogP: -5.05
• TPSA: 613.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.66
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 126638690) is [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)NCCNC(C)C(=O)NCC5NC(=O)C(C(C)=O)NC(=O)C(O)CNC(=O)C(C(C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)C(C(C)C)CC(=O)C(CO)NC5=O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)[C@H](O)[C@@H](C)[C@@H](O)C(C)C(OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is ILXNYZRPZRKWCN-YWQHIJFVSA-N. The full InChI is InChI=1S/C72H103N11O28/c1-28(2)39-22-43(88)42(26-84)80-67(102)41(79-70(105)52(37(11)86)81-68(103)44(89)25-77-69(104)51(36(10)85)82-71(106)53(83-66(39)101)58(95)59(96)63(73)98)24-76-65(100)35(9)74-19-20-75-47(90)27-108-46-23-40-57(94)49-48(46)50-61(34(8)56(49)93)111-72(13,62(50)97)109-21-18-45(107-14)31(5)60(110-38(12)87)33(7)55(92)32(6)54(91)29(3)16-15-17-30(4)64(99)78-40/h15-18,21,23,28-29,31-33,35-36,39,41-42,44-45,51-55,58-60,74,84-85,89,91-96H,19-20,22,24-27H2,1-14H3,(H2,73,98)(H,75,90)(H,76,100)(H,77,104)(H,78,99)(H,79,105)(H,80,102)(H,81,103)(H,82,106)(H,83,101)/b16-15+,21-18+,30-17-/t29?,31-,32-,33?,35?,36?,39?,41?,42?,44?,45+,51?,52?,53?,54+,55-,58?,59?,60?,72+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 1570.66 g/mol, XLogP of -5.05, 19 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,15R,16R,17S,19E,21Z)-27-[2-[2-[[1-[[6-acetyl-16-(3-amino-1,2-dihydroxy-3-oxopropyl)-9-hydroxy-13-(1-hydroxyethyl)-22-(hydroxymethyl)-2,5,8,12,15,18,21-heptaoxo-19-propan-2-yl-1,4,7,11,14,17-hexazacyclodocos-3-yl]methylamino]-1-oxopropan-2-yl]amino]ethylamino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 126638690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).