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

C31H39ClN2O5S — CID 138670252

IUPAC(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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
SMILESCC1(O)CCCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C31H39ClN2O5S/c1-30(36)13-3-2-4-15-40(37,38)33-29(35)22-8-12-28-27(17-22)34(18-23-7-10-25(23)30)19-31(20-39-28)14-5-6-21-16-24(32)9-11-26(21)31/h8-9,11-12,16-17,23,25,36H,2-7,10,13-15,18-20H2,1H3,(H,33,35)/t23-,25+,30?,31-/m0/s1
InChIKeyBADHSWSYWGQJOE-SONSVEQXSA-N
MW587.18 g/mol
LogP5.22
Rot. Bonds

About (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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

(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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 (PubChem CID 138670252) has the molecular formula C31H39ClN2O5S and a molecular weight of 587.18 g/mol. Its IUPAC name is (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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.

Molecular Properties

Compound Name(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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
PubChem CID138670252
Molecular FormulaC31H39ClN2O5S
Molecular Weight587.18 g/mol
Exact Mass586.23
IUPAC Name(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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
SMILESCC1(O)CCCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C31H39ClN2O5S/c1-30(36)13-3-2-4-15-40(37,38)33-29(35)22-8-12-28-27(17-22)34(18-23-7-10-25(23)30)19-31(20-39-28)14-5-6-21-16-24(32)9-11-26(21)31/h8-9,11-12,16-17,23,25,36H,2-7,10,13-15,18-20H2,1H3,(H,33,35)/t23-,25+,30?,31-/m0/s1
InChIKeyBADHSWSYWGQJOE-SONSVEQXSA-N
XLogP5.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.18
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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,7'R)-7-chloro-7'-hydroxy-7'-(hydroxymethyl)-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 138669045
(4S)-7-chloro-7'-hydroxy-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'-carbonitrile
CID 142444265
(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-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'-carbonitrile
CID 138669830
(3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one
CID 163749017
(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-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'-carbonitrile
CID 158034117
(3'R,4S,6'R,7'R,9'R)-7-chloro-7'-hydroxy-9'-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 161359034
(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-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 157457083
(3'R,4S,6'R,7'S,9'E)-7-chloro-7'-hydroxy-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 157440874
(3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-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 145026081
(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
(3'R,4S,6'R,7'R,12'R)-7-chloro-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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 138668532

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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?
The IUPAC name of (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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 138670252) is (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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.
What is the SMILES notation for (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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?
The canonical SMILES for (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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 is CC1(O)CCCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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?
The InChIKey is BADHSWSYWGQJOE-SONSVEQXSA-N. The full InChI is InChI=1S/C31H39ClN2O5S/c1-30(36)13-3-2-4-15-40(37,38)33-29(35)22-8-12-28-27(17-22)34(18-23-7-10-25(23)30)19-31(20-39-28)14-5-6-21-16-24(32)9-11-26(21)31/h8-9,11-12,16-17,23,25,36H,2-7,10,13-15,18-20H2,1H3,(H,33,35)/t23-,25+,30?,31-/m0/s1.
What are the key properties of (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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?
(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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 has a molecular weight of 587.18 g/mol, XLogP of 5.22, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-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 is sourced from PubChem (CID 138670252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).