(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C18H20ClNO6 — CID 91572735

IUPAC(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@H]1CCCC(=O)C(=O)C(=O)CCCc2c(Cl)c(O)cc(O)c2C(=O)N1
InChIInChI=1S/C18H20ClNO6/c1-9-4-2-6-11(21)17(25)12(22)7-3-5-10-15(18(26)20-9)13(23)8-14(24)16(10)19/h8-9,23-24H,2-7H2,1H3,(H,20,26)/t9-/m0/s1
InChIKeyGICKWXDGOSHGAJ-VIFPVBQESA-N
MW381.81 g/mol
LogP2.08
Rot. Bonds

About (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91572735) has the molecular formula C18H20ClNO6 and a molecular weight of 381.81 g/mol. Its IUPAC name is (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91572735
Molecular FormulaC18H20ClNO6
Molecular Weight381.81 g/mol
Exact Mass381.10
IUPAC Name(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@H]1CCCC(=O)C(=O)C(=O)CCCc2c(Cl)c(O)cc(O)c2C(=O)N1
InChIInChI=1S/C18H20ClNO6/c1-9-4-2-6-11(21)17(25)12(22)7-3-5-10-15(18(26)20-9)13(23)8-14(24)16(10)19/h8-9,23-24H,2-7H2,1H3,(H,20,26)/t9-/m0/s1
InChIKeyGICKWXDGOSHGAJ-VIFPVBQESA-N
XLogP2.08
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

16-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 22298269
(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
CID 91140332
(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 59482125
(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
CID 91564569
(4'R,8'R,11'E)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene]-2'-one
CID 142117376
(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 177439683
(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91568889
(4S,6R,9R)-15-chloro-6,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 163049722
(4S,5R)-18-hydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91006230
(4S,5R)-15-bromo-18-hydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90763490
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
CID 90801608
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550

Frequently Asked Questions

What is the IUPAC name of (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 91572735) is (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is C[C@H]1CCCC(=O)C(=O)C(=O)CCCc2c(Cl)c(O)cc(O)c2C(=O)N1.
What is the InChIKey of (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is GICKWXDGOSHGAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20ClNO6/c1-9-4-2-6-11(21)17(25)12(22)7-3-5-10-15(18(26)20-9)13(23)8-14(24)16(10)19/h8-9,23-24H,2-7H2,1H3,(H,20,26)/t9-/m0/s1.
What are the key properties of (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 381.81 g/mol, XLogP of 2.08, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91572735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).