(3'R,4S,6'R,9'S,12'R)-7-chloro-9',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

C32H39ClN2O5S — CID 159222754

IUPAC(3'R,4S,6'R,9'S,12'R)-7-chloro-9',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
SMILESC[C@H]1CC[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C32H39ClN2O5S/c1-20-5-6-21(2)41(38,39)34-31(37)23-8-12-30-28(16-23)35(17-24-7-10-26(24)29(36)14-20)18-32(19-40-30)13-3-4-22-15-25(33)9-11-27(22)32/h8-9,11-12,15-16,20-21,24,26H,3-7,10,13-14,17-19H2,1-2H3,(H,34,37)/t20-,21+,24-,26+,32-/m0/s1
InChIKeySWTKGWSLQVXHLM-XIUNHNBJSA-N
MW599.19 g/mol
LogP5.68
Rot. Bonds

About (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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,12'R)-7-chloro-9',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 (PubChem CID 159222754) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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.

Molecular Properties

Compound Name(3'R,4S,6'R,9'S,12'R)-7-chloro-9',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
PubChem CID159222754
Molecular FormulaC32H39ClN2O5S
Molecular Weight599.19 g/mol
Exact Mass598.23
IUPAC Name(3'R,4S,6'R,9'S,12'R)-7-chloro-9',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
SMILESC[C@H]1CC[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C32H39ClN2O5S/c1-20-5-6-21(2)41(38,39)34-31(37)23-8-12-30-28(16-23)35(17-24-7-10-26(24)29(36)14-20)18-32(19-40-30)13-3-4-22-15-25(33)9-11-27(22)32/h8-9,11-12,15-16,20-21,24,26H,3-7,10,13-14,17-19H2,1-2H3,(H,34,37)/t20-,21+,24-,26+,32-/m0/s1
InChIKeySWTKGWSLQVXHLM-XIUNHNBJSA-N
XLogP5.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.19
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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 with MolForge

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Related Compounds

(3'R,4S,6'R,12'S)-7-chloro-12'-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]-7',15'-dione
CID 160625550
(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'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one
CID 162456674
(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-7',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 138669841
(3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]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]-7',15'-dione
CID 157383685
(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen
CID 161144628
(3R,6R,7S,8E,11S,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732567
(3R,6R,7R,8Z,11R,21S)-7'-chloro-7-hydroxy-11-methyl-12,12-dioxospiro[19-oxa-12λ6-thia-1,13-diazatetracyclo[13.7.2.03,6.018,23]tetracosa-8,15(24),16,18(23)-tetraene-21,4'-2,3-dihydro-1H-naphthalene]-14-one
CID 126732644
(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-hydroxy-7',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'S,8'E,12'R)-7-chloro-7'-hydroxy-7',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,12'S)-7-chloro-7'-hydroxy-7',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,12'R)-7-chloro-7'-hydroxy-7',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 158365388
(3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-hydroxy-10',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 162456261
(3'R,4S,6'R,7'R,9'S,12'R)-7-chloro-7'-hydroxy-9',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159646909
(3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',12'-dimethyl-13'-methylidene-13'-oxospiro[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 159646911

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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?
The IUPAC name of (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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 159222754) is (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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.
What is the SMILES notation for (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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?
The canonical SMILES for (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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 is C[C@H]1CC[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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?
The InChIKey is SWTKGWSLQVXHLM-XIUNHNBJSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-20-5-6-21(2)41(38,39)34-31(37)23-8-12-30-28(16-23)35(17-24-7-10-26(24)29(36)14-20)18-32(19-40-30)13-3-4-22-15-25(33)9-11-27(22)32/h8-9,11-12,15-16,20-21,24,26H,3-7,10,13-14,17-19H2,1-2H3,(H,34,37)/t20-,21+,24-,26+,32-/m0/s1.
What are the key properties of (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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,12'R)-7-chloro-9',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 has a molecular weight of 599.19 g/mol, XLogP of 5.68, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,9'S,12'R)-7-chloro-9',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 is sourced from PubChem (CID 159222754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).