(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone

C25H33Cl2N5O6S — CID 15966221

IUPAC(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone
SMILESCC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)C[C@H](c2ccccc2)NC(=S)[C@H](CO)NC1=O
InChIInChI=1S/C25H33Cl2N5O6S/c1-3-15-22(36)29-17(11-33)24(39)30-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(38)32-10-14(26)19(27)21(32)23(37)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,37)(H,29,36)(H,30,39)(H,31,35)/t12-,14-,15+,16-,17+,19-,20+,21+/m1/s1
InChIKeyKNCQWYSTSYDSGY-LJLYGPAGSA-N
MW602.54 g/mol
LogP-0.29
Rot. Bonds4

About (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone

(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone (PubChem CID 15966221) has the molecular formula C25H33Cl2N5O6S and a molecular weight of 602.54 g/mol. Its IUPAC name is (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone.

Molecular Properties

Compound Name(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone
PubChem CID15966221
Molecular FormulaC25H33Cl2N5O6S
Molecular Weight602.54 g/mol
Exact Mass601.15
IUPAC Name(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone
SMILESCC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)C[C@H](c2ccccc2)NC(=S)[C@H](CO)NC1=O
InChIInChI=1S/C25H33Cl2N5O6S/c1-3-15-22(36)29-17(11-33)24(39)30-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(38)32-10-14(26)19(27)21(32)23(37)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,37)(H,29,36)(H,30,39)(H,31,35)/t12-,14-,15+,16-,17+,19-,20+,21+/m1/s1
InChIKeyKNCQWYSTSYDSGY-LJLYGPAGSA-N
XLogP-0.29
TPSA160.10 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.54
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone with MolForge

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Related Compounds

(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 15236158
17,18-dichloro-3,13-bis(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 162898164
(3S,7R,10S,13R,16R,17S,18R)-17,18-dichloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 171921149
(3S,7R,10S,13R,16R,17S,18R)-17,18-dichloro-3-ethyl-13-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 154792771
(3S,7R,10S,13S,16R,17R,18R)-17,18-dibromo-13-ethyl-3-(1-hydroxyethyl)-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 10556440
(3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
CID 163086869
(3S,7R,10S,13S,16S)-13-ethyl-10-(hydroxymethyl)-3-methyl-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
CID 163096507
N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
CID 131911561
(3S,6S,10S,13S,16S,18S)-18-amino-13-methyl-6-(2-methylsulfanylethyl)-10-phenyl-3-propan-2-yl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,12,15-pentone
CID 131908735
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
CID 3619280
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
2-ethyl-6-phenyl-1,3-diazinan-4-one
CID 78214180

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone?
The IUPAC name of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone (CID 15966221) is (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone.
What is the SMILES notation for (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone?
The canonical SMILES for (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone is CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)C[C@H](c2ccccc2)NC(=S)[C@H](CO)NC1=O.
What is the InChIKey of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone?
The InChIKey is KNCQWYSTSYDSGY-LJLYGPAGSA-N. The full InChI is InChI=1S/C25H33Cl2N5O6S/c1-3-15-22(36)29-17(11-33)24(39)30-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(38)32-10-14(26)19(27)21(32)23(37)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,37)(H,29,36)(H,30,39)(H,31,35)/t12-,14-,15+,16-,17+,19-,20+,21+/m1/s1.
What are the key properties of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone?
(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone has a molecular weight of 602.54 g/mol, XLogP of -0.29, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-9-sulfanylidene-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,12,15-tetrone is sourced from PubChem (CID 15966221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).