2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid

C34H43ClN2O6S — CID 157351996

IUPAC2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid
SMILESC[C@@H]1[C@@H](C)C[C@@H](CC(=O)O)CC[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C34H43ClN2O6S/c1-21-14-23(15-32(38)39)5-6-24-7-8-27(24)18-37-19-34(13-3-4-25-16-28(35)10-11-29(25)34)20-43-31-12-9-26(17-30(31)37)33(40)36-44(41,42)22(21)2/h9-12,16-17,21-24,27H,3-8,13-15,18-20H2,1-2H3,(H,36,40)(H,38,39)/t21-,22+,23-,24+,27-,34-/m0/s1
InChIKeyZVJNWPDZCBPPLR-MUELGLETSA-N
MW643.25 g/mol
LogP6.20
Rot. Bonds2

About 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid

2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid (PubChem CID 157351996) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid.

Molecular Properties

Compound Name2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid
PubChem CID157351996
Molecular FormulaC34H43ClN2O6S
Molecular Weight643.25 g/mol
Exact Mass642.25
IUPAC Name2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid
SMILESC[C@@H]1[C@@H](C)C[C@@H](CC(=O)O)CC[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C34H43ClN2O6S/c1-21-14-23(15-32(38)39)5-6-24-7-8-27(24)18-37-19-34(13-3-4-25-16-28(35)10-11-29(25)34)20-43-31-12-9-26(17-30(31)37)33(40)36-44(41,42)22(21)2/h9-12,16-17,21-24,27H,3-8,13-15,18-20H2,1-2H3,(H,36,40)(H,38,39)/t21-,22+,23-,24+,27-,34-/m0/s1
InChIKeyZVJNWPDZCBPPLR-MUELGLETSA-N
XLogP6.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid with MolForge

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Related Compounds

2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid
CID 158666409
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-7',11',12'-trimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 140924570
2-[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetic acid
CID 157213826
(3'R,4S,6'R,7'S,9'E,12'S,13'R)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one;(3'R,4S,6'R,7'S,9'E,12'S,13'S)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 159052668
(3'R,4S,6'R,7'S,9'S,11'S,12'R)-7-chloro-9'-(dimethylamino)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 161384274
(3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-9'-(dimethylamino)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 175853268
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-[(1-methylpiperidin-3-yl)methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 155926696
(3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-9'-(dimethylamino)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7',15'-dione;(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-9'-(dimethylamino)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7',15'-dione
CID 161009021
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-ethyl-7'-(hydroxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethyl-7'-(hydroxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 161201175
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 147713979
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carboxylic acid;2-methoxyethanamine
CID 162091266
2-[(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-10',11',12'-trimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]oxyacetic acid
CID 162455811

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid?
The IUPAC name of 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid (CID 157351996) is 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid.
What is the SMILES notation for 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid?
The canonical SMILES for 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid is C[C@@H]1[C@@H](C)C[C@@H](CC(=O)O)CC[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid?
The InChIKey is ZVJNWPDZCBPPLR-MUELGLETSA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c1-21-14-23(15-32(38)39)5-6-24-7-8-27(24)18-37-19-34(13-3-4-25-16-28(35)10-11-29(25)34)20-43-31-12-9-26(17-30(31)37)33(40)36-44(41,42)22(21)2/h9-12,16-17,21-24,27H,3-8,13-15,18-20H2,1-2H3,(H,36,40)(H,38,39)/t21-,22+,23-,24+,27-,34-/m0/s1.
What are the key properties of 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid?
2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid has a molecular weight of 643.25 g/mol, XLogP of 6.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'R,4S,6'R,9'S,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-9'-yl]acetic acid is sourced from PubChem (CID 157351996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).