[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

C60H70N4O17P2 — CID 136591681

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (PubChem CID 136591681) has the molecular formula C60H70N4O17P2 and a molecular weight of 1181.18 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• PubChem CID: 136591681
• Molecular Formula: C60H70N4O17P2
• Molecular Weight: 1181.18 g/mol
• Exact Mass: 1180.42
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CCC(=O)c8ccc(OCCCC(P=O)P=O)cc8)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C60H70N4O17P2/c1-30-12-10-13-31(2)59(73)62-50-54(71)46-45(47-56(35(6)53(46)70)81-60(8,58(47)72)78-27-20-42(76-9)32(3)55(79-36(7)65)34(5)52(69)33(4)51(30)68)49-57(50)80-43-29-38(28-41(67)48(43)61-49)64-24-22-63(23-25-64)21-19-40(66)37-15-17-39(18-16-37)77-26-11-14-44(82-74)83-75/h10,12-13,15-18,20,27-30,32-34,42,44,51-52,55,68-70,72H,11,14,19,21-26H2,1-9H3,(H,62,73)/b12-10+,27-20+,31-13-/t30-,32+,33+,34+,42-,51-,52+,55+,60-/m0/s1
• InChIKey: CMUOLDJDTXYBFT-FIUVOYHUSA-N
• XLogP: 8.02
• TPSA: 291.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.18
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (CID 136591681) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CCC(=O)c8ccc(OCCCC(P=O)P=O)cc8)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The InChIKey is CMUOLDJDTXYBFT-FIUVOYHUSA-N. The full InChI is InChI=1S/C60H70N4O17P2/c1-30-12-10-13-31(2)59(73)62-50-54(71)46-45(47-56(35(6)53(46)70)81-60(8,58(47)72)78-27-20-42(76-9)32(3)55(79-36(7)65)34(5)52(69)33(4)51(30)68)49-57(50)80-43-29-38(28-41(67)48(43)61-49)64-24-22-63(23-25-64)21-19-40(66)37-15-17-39(18-16-37)77-26-11-14-44(82-74)83-75/h10,12-13,15-18,20,27-30,32-34,42,44,51-52,55,68-70,72H,11,14,19,21-26H2,1-9H3,(H,62,73)/b12-10+,27-20+,31-13-/t30-,32+,33+,34+,42-,51-,52+,55+,60-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate has a molecular weight of 1181.18 g/mol, XLogP of 8.02, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-[3-[4-(4,4-diphosphorosobutoxy)phenyl]-3-oxopropyl]piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is sourced from PubChem (CID 136591681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).