(3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione

C32H37ClN2O6S — CID 158597552

IUPAC(3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione
SMILESO=C1CS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2COCC(=O)N2CCCC12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C32H37ClN2O6S/c33-24-7-9-26-21(13-24)3-1-11-32(26)19-34-15-22-5-6-23(22)16-40-17-31(37)35-12-2-4-27(35)29(36)18-42(38,39)25-8-10-30(41-20-32)28(34)14-25/h7-10,13-14,22-23,27H,1-6,11-12,15-20H2/t22-,23-,27?,32-/m0/s1
InChIKeyHVFLYKWCOVPCMH-IXGYSHGOSA-N
MW613.18 g/mol
LogP4.20
Rot. Bonds

About (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione

(3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione (PubChem CID 158597552) has the molecular formula C32H37ClN2O6S and a molecular weight of 613.18 g/mol. Its IUPAC name is (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione.

Molecular Properties

Compound Name(3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione
PubChem CID158597552
Molecular FormulaC32H37ClN2O6S
Molecular Weight613.18 g/mol
Exact Mass612.21
IUPAC Name(3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione
SMILESO=C1CS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2COCC(=O)N2CCCC12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C32H37ClN2O6S/c33-24-7-9-26-21(13-24)3-1-11-32(26)19-34-15-22-5-6-23(22)16-40-17-31(37)35-12-2-4-27(35)29(36)18-42(38,39)25-8-10-30(41-20-32)28(34)14-25/h7-10,13-14,22-23,27H,1-6,11-12,15-20H2/t22-,23-,27?,32-/m0/s1
InChIKeyHVFLYKWCOVPCMH-IXGYSHGOSA-N
XLogP4.20
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.18
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'R,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,16-diazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
CID 146545056
(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-methoxy-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-18λ6-thia-1,11,17-triazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-16'-one
CID 146595873
(3'S,4S,6'R,12'R)-7-chloro-12'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-7,15λ6-dithia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-13'-one
CID 146595531
[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1-azatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] N-[(3R)-1-methylpyrrolidin-3-yl]carbamate
CID 158501090
(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-15,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-13-one
CID 146595534
(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 159846457
(3'S,4S,6'R)-7-chloro-8',8',17',17'-tetraoxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-8λ6,17λ6-dithia-1,7,16-triazapentacyclo[16.7.2.19,13.03,6.021,26]octacosa-9,11,13(28),18(27),19,21(26)-hexaene]-15'-one
CID 146595491
(3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one
CID 157450756
(3'R,4S,6'R,10'Z)-7-chloro-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-10,16(25),17,19(24)-tetraene]-15'-one
CID 157203558
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
CID 159354108
(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'S,8'S,10'Z)-7-chloro-8'-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-10,16(25),17,19(24)-tetraene]-15'-one
CID 159140750

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione?
The IUPAC name of (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione (CID 158597552) is (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione.
What is the SMILES notation for (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione?
The canonical SMILES for (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione is O=C1CS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2COCC(=O)N2CCCC12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione?
The InChIKey is HVFLYKWCOVPCMH-IXGYSHGOSA-N. The full InChI is InChI=1S/C32H37ClN2O6S/c33-24-7-9-26-21(13-24)3-1-11-32(26)19-34-15-22-5-6-23(22)16-40-17-31(37)35-12-2-4-27(35)29(36)18-42(38,39)25-8-10-30(41-20-32)28(34)14-25/h7-10,13-14,22-23,27H,1-6,11-12,15-20H2/t22-,23-,27?,32-/m0/s1.
What are the key properties of (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione?
(3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione has a molecular weight of 613.18 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R)-7-chloro-18',18'-dioxospiro[2,3-dihydro-1H-naphthalene-4,25'-8,23-dioxa-18λ6-thia-1,11-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-19(28),20,22(27)-triene]-10',16'-dione is sourced from PubChem (CID 158597552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).