(1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol

C53H71N3O8 — CID 162828922

IUPAC(1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol
SMILESCC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)CCCN/C(N)=N\C[C@@H]1CC[C@H]3CC[C@@H](CO)[C@@H]1[C@H]3Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C53H71N3O8/c1-5-29-18-32-11-10-31(29)19-38(58)7-6-16-55-53(54)56-26-34-12-8-30-9-13-35(27-57)48(34)52(30)64-46-23-33(14-15-42(46)59)51-44(61)24-41-45(63-51)25-47(62-4)50-40-21-37(17-28(2)3)43(60)22-36(40)20-39(32)49(41)50/h10-11,14-15,21-23,25,28-32,34-35,38-39,44,48,51-52,57-61H,5-9,12-13,16-20,24,26-27H2,1-4H3,(H3,54,55,56)/t29-,30-,31+,32+,34-,35-,38+,39+,44+,48+,51-,52-/m0/s1
InChIKeyPPYFARJKHWAIGS-MNLLXMBRSA-N
MW878.16 g/mol
LogP8.11
Rot. Bonds5

About (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol

(1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol (PubChem CID 162828922) has the molecular formula C53H71N3O8 and a molecular weight of 878.16 g/mol. Its IUPAC name is (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol.

Molecular Properties

Compound Name(1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol
PubChem CID162828922
Molecular FormulaC53H71N3O8
Molecular Weight878.16 g/mol
Exact Mass877.52
IUPAC Name(1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol
SMILESCC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)CCCN/C(N)=N\C[C@@H]1CC[C@H]3CC[C@@H](CO)[C@@H]1[C@H]3Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C53H71N3O8/c1-5-29-18-32-11-10-31(29)19-38(58)7-6-16-55-53(54)56-26-34-12-8-30-9-13-35(27-57)48(34)52(30)64-46-23-33(14-15-42(46)59)51-44(61)24-41-45(63-51)25-47(62-4)50-40-21-37(17-28(2)3)43(60)22-36(40)20-39(32)49(41)50/h10-11,14-15,21-23,25,28-32,34-35,38-39,44,48,51-52,57-61H,5-9,12-13,16-20,24,26-27H2,1-4H3,(H3,54,55,56)/t29-,30-,31+,32+,34-,35-,38+,39+,44+,48+,51-,52-/m0/s1
InChIKeyPPYFARJKHWAIGS-MNLLXMBRSA-N
XLogP8.11
TPSA179.25 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500878.16
LogP ≤ 58.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol?
The IUPAC name of (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol (CID 162828922) is (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol.
What is the SMILES notation for (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol?
The canonical SMILES for (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol is CC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)CCCN/C(N)=N\C[C@@H]1CC[C@H]3CC[C@@H](CO)[C@@H]1[C@H]3Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4.
What is the InChIKey of (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol?
The InChIKey is PPYFARJKHWAIGS-MNLLXMBRSA-N. The full InChI is InChI=1S/C53H71N3O8/c1-5-29-18-32-11-10-31(29)19-38(58)7-6-16-55-53(54)56-26-34-12-8-30-9-13-35(27-57)48(34)52(30)64-46-23-33(14-15-42(46)59)51-44(61)24-41-45(63-51)25-47(62-4)50-40-21-37(17-28(2)3)43(60)22-36(40)20-39(32)49(41)50/h10-11,14-15,21-23,25,28-32,34-35,38-39,44,48,51-52,57-61H,5-9,12-13,16-20,24,26-27H2,1-4H3,(H3,54,55,56)/t29-,30-,31+,32+,34-,35-,38+,39+,44+,48+,51-,52-/m0/s1.
What are the key properties of (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol?
(1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol has a molecular weight of 878.16 g/mol, XLogP of 8.11, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,16R,17S,24S,25R,26R,29S,32R,40R,42R,46S)-35-amino-46-ethyl-26-(hydroxymethyl)-11-methoxy-7-(2-methylpropyl)-23,48-dioxa-34,36-diazanonacyclo[40.2.2.12,10.113,17.118,22.04,9.024,29.025,32.014,49]nonatetraconta-4,6,8,10,12,14(49),18(47),19,21,34,43-undecaene-6,16,21,40-tetrol is sourced from PubChem (CID 162828922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).