[(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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

C50H60N4O13 — CID 136639537

IUPAC[(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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
SMILESCO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC8CCC(C7)N8C)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C50H60N4O13/c1-22-12-11-13-23(2)49(62)52-40-44(60)36-35(39-47(40)66-34-19-31(18-32(56)38(34)51-39)54-20-29-14-15-30(21-54)53(29)9)37-46(27(6)43(36)59)67-50(8,48(37)61)64-17-16-33(63-10)24(3)45(65-28(7)55)26(5)42(58)25(4)41(22)57/h11-13,16-19,22,24-26,29-30,33,41-42,45,57-59,61H,14-15,20-21H2,1-10H3,(H,52,62)/t22-,24+,25+,26+,29?,30?,33-,41-,42+,45+,50-/m0/s1
InChIKeyUILPDEWGSPACNT-CFYUWMEFSA-N
MW925.04 g/mol
LogP4.84
Rot. Bonds3

About [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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

[(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 (PubChem CID 136639537) has the molecular formula C50H60N4O13 and a molecular weight of 925.04 g/mol. Its IUPAC name is [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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.

Molecular Properties

Compound Name[(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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
PubChem CID136639537
Molecular FormulaC50H60N4O13
Molecular Weight925.04 g/mol
Exact Mass924.42
IUPAC Name[(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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
SMILESCO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC8CCC(C7)N8C)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C50H60N4O13/c1-22-12-11-13-23(2)49(62)52-40-44(60)36-35(39-47(40)66-34-19-31(18-32(56)38(34)51-39)54-20-29-14-15-30(21-54)53(29)9)37-46(27(6)43(36)59)67-50(8,48(37)61)64-17-16-33(63-10)24(3)45(65-28(7)55)26(5)42(58)25(4)41(22)57/h11-13,16-19,22,24-26,29-30,33,41-42,45,57-59,61H,14-15,20-21H2,1-10H3,(H,52,62)/t22-,24+,25+,26+,29?,30?,33-,41-,42+,45+,50-/m0/s1
InChIKeyUILPDEWGSPACNT-CFYUWMEFSA-N
XLogP4.84
TPSA230.66 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.04
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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,11S,12R,13S,14R,15R,16R,17S,18S)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 with MolForge

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Related Compounds

[(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,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,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,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(acetamidomethyl)piperidin-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 135466623
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-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 135505732
(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-piperidin-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-23,32,37-trioxo-30-piperidin-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-undecaen-13-yl] acetate
CID 159497478
(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,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-[(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
(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,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,11S,12R,13S,14R,15R,16R,17S,18S)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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?
The IUPAC name of [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 136639537) is [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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.
What is the SMILES notation for [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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?
The canonical SMILES for [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC8CCC(C7)N8C)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=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,11S,12R,13S,14R,15R,16R,17S,18S)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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?
The InChIKey is UILPDEWGSPACNT-CFYUWMEFSA-N. The full InChI is InChI=1S/C50H60N4O13/c1-22-12-11-13-23(2)49(62)52-40-44(60)36-35(39-47(40)66-34-19-31(18-32(56)38(34)51-39)54-20-29-14-15-30(21-54)53(29)9)37-46(27(6)43(36)59)67-50(8,48(37)61)64-17-16-33(63-10)24(3)45(65-28(7)55)26(5)42(58)25(4)41(22)57/h11-13,16-19,22,24-26,29-30,33,41-42,45,57-59,61H,14-15,20-21H2,1-10H3,(H,52,62)/t22-,24+,25+,26+,29?,30?,33-,41-,42+,45+,50-/m0/s1.
What are the key properties of [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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?
[(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 has a molecular weight of 925.04 g/mol, XLogP of 4.84, 3 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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 is sourced from PubChem (CID 136639537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).