(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

C27H41N7O7 — CID 100630733

IUPAC(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESCC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2cnc[nH]2)C3)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H41N7O7/c1-27(2,3)8-22(36)34-5-4-32-13-18(34)25(39)29-10-20-24(38)23(37)19(41-20)7-21(35)31-15-6-17(26(32)40)33(11-15)12-16-9-28-14-30-16/h9,14-15,17-20,23-24,37-38H,4-8,10-13H2,1-3H3,(H,28,30)(H,29,39)(H,31,35)/t15-,17-,18-,19-,20+,23-,24+/m0/s1
InChIKeySPYXGSUJJMIUNS-VMMXISGZSA-N
MW575.67 g/mol
LogP-2.05
Rot. Bonds3

About (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 100630733) has the molecular formula C27H41N7O7 and a molecular weight of 575.67 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID100630733
Molecular FormulaC27H41N7O7
Molecular Weight575.67 g/mol
Exact Mass575.31
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESCC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2cnc[nH]2)C3)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H41N7O7/c1-27(2,3)8-22(36)34-5-4-32-13-18(34)25(39)29-10-20-24(38)23(37)19(41-20)7-21(35)31-15-6-17(26(32)40)33(11-15)12-16-9-28-14-30-16/h9,14-15,17-20,23-24,37-38H,4-8,10-13H2,1-3H3,(H,28,30)(H,29,39)(H,31,35)/t15-,17-,18-,19-,20+,23-,24+/m0/s1
InChIKeySPYXGSUJJMIUNS-VMMXISGZSA-N
XLogP-2.05
TPSA180.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione with MolForge

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Related Compounds

4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
CID 100631002
(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-18-(cyclopropanecarbonyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869122
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-4-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632835
(3S,6S,10S,11R,12S,13R,17S)-4-benzyl-11,12-dihydroxy-18-(oxane-4-carbonyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869150
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-4-methyl-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869187
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869124
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 99693796
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1H-imidazol-5-ylmethyl)-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415882
(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
CID 11735115
(3S,6S,10S,11R,12S,13R,17R)-15-acetyl-11,12-dihydroxy-4-propan-2-yl-18,22-dioxa-1,4,7,15-tetrazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8-dione
CID 97433085
N-[[4-[(2S)-1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 124965035
(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569829

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 100630733) is (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.
What is the SMILES notation for (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The canonical SMILES for (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2cnc[nH]2)C3)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is SPYXGSUJJMIUNS-VMMXISGZSA-N. The full InChI is InChI=1S/C27H41N7O7/c1-27(2,3)8-22(36)34-5-4-32-13-18(34)25(39)29-10-20-24(38)23(37)19(41-20)7-21(35)31-15-6-17(26(32)40)33(11-15)12-16-9-28-14-30-16/h9,14-15,17-20,23-24,37-38H,4-8,10-13H2,1-3H3,(H,28,30)(H,29,39)(H,31,35)/t15-,17-,18-,19-,20+,23-,24+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
(3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione has a molecular weight of 575.67 g/mol, XLogP of -2.05, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17S)-18-(3,3-dimethylbutanoyl)-11,12-dihydroxy-4-(1H-imidazol-5-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is sourced from PubChem (CID 100630733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).