CID 163611601

C36H44AlN2O12S — CID 163611601

IUPAC—
SMILESCC[Al]SC(C)CNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C34H40N2O12S.C2H5.Al/c1-14(49)13-35-33(41)34(42)11-17-23(29(40)25-24(27(17)38)26(37)16-6-5-7-19(43-3)22(16)28(25)39)20(12-34)47-21-10-18-30(15(2)46-21)48-31-32(44-4)45-9-8-36(18)31;1-2;/h5-7,14-15,18,20-21,30-32,38,40,42,49H,8-13H2,1-4H3,(H,35,41);1H2,2H3;/q;;+1/p-1/t14?,15-,18-,20-,21-,30+,31+,32-,34-;;/m0../s1
InChIKeySEEKOEDEBSASIM-MQILHMQQSA-M
MW755.80 g/mol
LogP2.45
Rot. Bonds10

About CID 163611601

CID 163611601 (PubChem CID 163611601) has the molecular formula C36H44AlN2O12S and a molecular weight of 755.80 g/mol.

Molecular Properties

Compound NameCID 163611601
PubChem CID163611601
Molecular FormulaC36H44AlN2O12S
Molecular Weight755.80 g/mol
Exact Mass755.24
IUPAC Name—
SMILESCC[Al]SC(C)CNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C34H40N2O12S.C2H5.Al/c1-14(49)13-35-33(41)34(42)11-17-23(29(40)25-24(27(17)38)26(37)16-6-5-7-19(43-3)22(16)28(25)39)20(12-34)47-21-10-18-30(15(2)46-21)48-31-32(44-4)45-9-8-36(18)31;1-2;/h5-7,14-15,18,20-21,30-32,38,40,42,49H,8-13H2,1-4H3,(H,35,41);1H2,2H3;/q;;+1/p-1/t14?,15-,18-,20-,21-,30+,31+,32-,34-;;/m0../s1
InChIKeySEEKOEDEBSASIM-MQILHMQQSA-M
XLogP2.45
TPSA182.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.80
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725138
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-propanoyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 58203589
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 130316640
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134368797
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 163254103
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpentanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134253804
(2S,4S)-N-(2-aminocyclopropyl)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538618
(2S,4S)-N-(3-aminocyclobutyl)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538641
(2S,4S)-N-(2-aminocyclobutyl)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538537
(7S,9S)-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethanimidoyl)-7-[[(2S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 155401873
(2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 176752520
(2S,4S)-N-[2-[[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 167048320

Frequently Asked Questions

What is the IUPAC name of CID 163611601?
The IUPAC name of CID 163611601 (CID 163611601) is not available.
What is the SMILES notation for CID 163611601?
The canonical SMILES for CID 163611601 is CC[Al]SC(C)CNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.
What is the InChIKey of CID 163611601?
The InChIKey is SEEKOEDEBSASIM-MQILHMQQSA-M. The full InChI is InChI=1S/C34H40N2O12S.C2H5.Al/c1-14(49)13-35-33(41)34(42)11-17-23(29(40)25-24(27(17)38)26(37)16-6-5-7-19(43-3)22(16)28(25)39)20(12-34)47-21-10-18-30(15(2)46-21)48-31-32(44-4)45-9-8-36(18)31;1-2;/h5-7,14-15,18,20-21,30-32,38,40,42,49H,8-13H2,1-4H3,(H,35,41);1H2,2H3;/q;;+1/p-1/t14?,15-,18-,20-,21-,30+,31+,32-,34-;;/m0../s1.
What are the key properties of CID 163611601?
CID 163611601 has a molecular weight of 755.80 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163611601 is sourced from PubChem (CID 163611601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).