CID 177209438

C33H37AlIN2O13 — CID 177209438

IUPAC—
SMILES[H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)C(OC1CC2C(OC4C(OC)OCCN24)C(C)O1)CC(O)(C(O)COC(=O)[Al]I)C3
InChIInChI=1S/C33H37N2O13.Al.HI/c1-14-30-17(35-7-8-45-32(43-3)31(35)48-30)9-21(46-14)47-19-11-33(41,20(37)12-44-13-36)10-16-23(19)29(40)24-25(28(16)39)27(38)15-5-4-6-18(42-2)22(15)26(24)34;;/h4-6,14,17,19-21,30-32,34,37,39-41H,7-12H2,1-3H3;;1H/q;+1;/p-1/b34-26+;;
InChIKeyTUIWIJHEKLRCRW-CZFONNGASA-M
MW823.55 g/mol
LogP1.89
Rot. Bonds8

About CID 177209438

CID 177209438 (PubChem CID 177209438) has the molecular formula C33H37AlIN2O13 and a molecular weight of 823.55 g/mol.

Molecular Properties

Compound NameCID 177209438
PubChem CID177209438
Molecular FormulaC33H37AlIN2O13
Molecular Weight823.55 g/mol
Exact Mass823.12
IUPAC Name—
SMILES[H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)C(OC1CC2C(OC4C(OC)OCCN24)C(C)O1)CC(O)(C(O)COC(=O)[Al]I)C3
InChIInChI=1S/C33H37N2O13.Al.HI/c1-14-30-17(35-7-8-45-32(43-3)31(35)48-30)9-21(46-14)47-19-11-33(41,20(37)12-44-13-36)10-16-23(19)29(40)24-25(28(16)39)27(38)15-5-4-6-18(42-2)22(15)26(24)34;;/h4-6,14,17,19-21,30-32,34,37,39-41H,7-12H2,1-3H3;;1H/q;+1;/p-1/b34-26+;;
InChIKeyTUIWIJHEKLRCRW-CZFONNGASA-M
XLogP1.89
TPSA206.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.55
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one
CID 177209511
(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
(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-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-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
(7S,9S)-9-acetyl-6,9,11-trihydroxy-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]-8,10-dihydro-7H-tetracene-5,12-dione
CID 67953028
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of CID 177209438?
The IUPAC name of CID 177209438 (CID 177209438) is not available.
What is the SMILES notation for CID 177209438?
The canonical SMILES for CID 177209438 is [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)C(OC1CC2C(OC4C(OC)OCCN24)C(C)O1)CC(O)(C(O)COC(=O)[Al]I)C3.
What is the InChIKey of CID 177209438?
The InChIKey is TUIWIJHEKLRCRW-CZFONNGASA-M. The full InChI is InChI=1S/C33H37N2O13.Al.HI/c1-14-30-17(35-7-8-45-32(43-3)31(35)48-30)9-21(46-14)47-19-11-33(41,20(37)12-44-13-36)10-16-23(19)29(40)24-25(28(16)39)27(38)15-5-4-6-18(42-2)22(15)26(24)34;;/h4-6,14,17,19-21,30-32,34,37,39-41H,7-12H2,1-3H3;;1H/q;+1;/p-1/b34-26+;;.
What are the key properties of CID 177209438?
CID 177209438 has a molecular weight of 823.55 g/mol, XLogP of 1.89, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177209438 is sourced from PubChem (CID 177209438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).