(7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione

C47H57N3O13 — CID 136591689

IUPAC(7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
SMILESCO[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(O)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@@H]1C
InChIInChI=1S/C47H57N3O13/c1-21-11-10-12-22(2)46(58)49-37-41(56)33-32(36-44(37)62-31-20-27(19-29(52)35(31)48-36)50-16-13-28(51)14-17-50)34-43(26(6)40(33)55)63-47(7,45(34)57)61-18-15-30(59-8)23(3)38(53)24(4)39(54)25(5)42(21)60-9/h10-12,15,18-21,23-25,28,30,38-39,42,51,53-55,57H,13-14,16-17H2,1-9H3,(H,49,58)/b11-10+,18-15+,22-12-/t21-,23+,24-,25-,30-,38+,39-,42-,47-/m0/s1
InChIKeyZTJBTWNRLZVYML-LVLUFEKZSA-N
MW871.98 g/mol
LogP4.60
Rot. Bonds3

About (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione

(7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione (PubChem CID 136591689) has the molecular formula C47H57N3O13 and a molecular weight of 871.98 g/mol. Its IUPAC name is (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione.

Molecular Properties

Compound Name(7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
PubChem CID136591689
Molecular FormulaC47H57N3O13
Molecular Weight871.98 g/mol
Exact Mass871.39
IUPAC Name(7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
SMILESCO[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(O)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@@H]1C
InChIInChI=1S/C47H57N3O13/c1-21-11-10-12-22(2)46(58)49-37-41(56)33-32(36-44(37)62-31-20-27(19-29(52)35(31)48-36)50-16-13-28(51)14-17-50)34-43(26(6)40(33)55)63-47(7,45(34)57)61-18-15-30(59-8)23(3)38(53)24(4)39(54)25(5)42(21)60-9/h10-12,15,18-21,23-25,28,30,38-39,42,51,53-55,57H,13-14,16-17H2,1-9H3,(H,49,58)/b11-10+,18-15+,22-12-/t21-,23+,24-,25-,30-,38+,39-,42-,47-/m0/s1
InChIKeyZTJBTWNRLZVYML-LVLUFEKZSA-N
XLogP4.60
TPSA230.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.98
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione with MolForge

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Related Compounds

(7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
CID 137140889
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-piperazin-1-yl-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-undecaene-23,32,37-trione
CID 136508255
(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-1-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
CID 135440254
(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-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-undecaene-23,32,37-trione
CID 135666354
(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-(4-methylpiperidin-1-yl)-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-undecaene-23,32,37-trione
CID 135985297
(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
CID 135696592
1-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-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-30-yl]piperidin-4-yl]-3-propylurea
CID 135487434
[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(4-methylpiperazin-1-yl)-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 137095245
(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
CID 135776996
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-30-[4-(methoxycarbonylamino)piperidin-1-yl]-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 135466426
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(methylaminomethyl)piperidin-1-yl]-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 136941873
(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione
CID 135582740

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione?
The IUPAC name of (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione (CID 136591689) is (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione.
What is the SMILES notation for (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione?
The canonical SMILES for (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione is CO[C@@H]1[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(O)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@@H]1C.
What is the InChIKey of (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione?
The InChIKey is ZTJBTWNRLZVYML-LVLUFEKZSA-N. The full InChI is InChI=1S/C47H57N3O13/c1-21-11-10-12-22(2)46(58)49-37-41(56)33-32(36-44(37)62-31-20-27(19-29(52)35(31)48-36)50-16-13-28(51)14-17-50)34-43(26(6)40(33)55)63-47(7,45(34)57)61-18-15-30(59-8)23(3)38(53)24(4)39(54)25(5)42(21)60-9/h10-12,15,18-21,23-25,28,30,38-39,42,51,53-55,57H,13-14,16-17H2,1-9H3,(H,49,58)/b11-10+,18-15+,22-12-/t21-,23+,24-,25-,30-,38+,39-,42-,47-/m0/s1.
What are the key properties of (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione?
(7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione has a molecular weight of 871.98 g/mol, XLogP of 4.60, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9E,11S,12S,13S,14R,15S,16S,17S,18S,19E,21Z)-2,6,13,15-tetrahydroxy-30-(4-hydroxypiperidin-1-yl)-11,17-dimethoxy-3,7,12,14,16,18,22-heptamethyl-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-undecaene-23,32,37-trione is sourced from PubChem (CID 136591689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).