(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

C49H62N4O12 — CID 135666354

IUPAC(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
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)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](O)[C@H]1C
InChIInChI=1S/C49H62N4O12/c1-23(2)22-52-15-17-53(18-16-52)30-20-31(54)37-33(21-30)64-46-38(50-37)34-35-43(58)29(8)45-36(34)47(60)49(9,65-45)63-19-14-32(62-10)26(5)41(56)28(7)42(57)27(6)40(55)24(3)12-11-13-25(4)48(61)51-39(46)44(35)59/h11-14,19-21,23-24,26-28,32,40-42,55-58,60H,15-18,22H2,1-10H3,(H,51,61)/b12-11+,19-14+,25-13-/t24-,26-,27+,28+,32-,40-,41+,42+,49-/m0/s1
InChIKeyJJJKMGJGGRGKMM-RKIFAHSASA-N
MW899.05 g/mol
LogP4.77
Rot. Bonds4

About (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

(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 (PubChem CID 135666354) has the molecular formula C49H62N4O12 and a molecular weight of 899.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135666354
Molecular FormulaC49H62N4O12
Molecular Weight899.05 g/mol
Exact Mass898.44
IUPAC Name(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
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)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](O)[C@H]1C
InChIInChI=1S/C49H62N4O12/c1-23(2)22-52-15-17-53(18-16-52)30-20-31(54)37-33(21-30)64-46-38(50-37)34-35-43(58)29(8)45-36(34)47(60)49(9,65-45)63-19-14-32(62-10)26(5)41(56)28(7)42(57)27(6)40(55)24(3)12-11-13-25(4)48(61)51-39(46)44(35)59/h11-14,19-21,23-24,26-28,32,40-42,55-58,60H,15-18,22H2,1-10H3,(H,51,61)/b12-11+,19-14+,25-13-/t24-,26-,27+,28+,32-,40-,41+,42+,49-/m0/s1
InChIKeyJJJKMGJGGRGKMM-RKIFAHSASA-N
XLogP4.77
TPSA224.59 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.05
LogP ≤ 54.77
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,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 with MolForge

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Related Compounds

(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,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,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-(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;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-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 159596478
[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-ethylpiperazin-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 135912564
(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,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
[2-oxo-2-[[2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-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]oxy]ethyl] 4-amino-2-hydroxybenzoate
CID 136621269
(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,6,13,15,17-pentahydroxy-30-[4-(2-hydroxyethyl)piperazin-1-yl]-3,7,11,12,14,16,18,22-octamethyl-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 135985404
[(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,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-[(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)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](O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is JJJKMGJGGRGKMM-RKIFAHSASA-N. The full InChI is InChI=1S/C49H62N4O12/c1-23(2)22-52-15-17-53(18-16-52)30-20-31(54)37-33(21-30)64-46-38(50-37)34-35-43(58)29(8)45-36(34)47(60)49(9,65-45)63-19-14-32(62-10)26(5)41(56)28(7)42(57)27(6)40(55)24(3)12-11-13-25(4)48(61)51-39(46)44(35)59/h11-14,19-21,23-24,26-28,32,40-42,55-58,60H,15-18,22H2,1-10H3,(H,51,61)/b12-11+,19-14+,25-13-/t24-,26-,27+,28+,32-,40-,41+,42+,49-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 899.05 g/mol, XLogP of 4.77, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135666354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).