(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

C30H37ClN2O4S2 — CID 146595531

IUPAC(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
SMILESC[C@@H]1CCCCS[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O
InChIInChI=1S/C30H37ClN2O4S2/c1-20-5-2-3-14-38-28-12-7-22(28)17-33-18-30(13-4-6-21-15-23(31)8-10-25(21)30)19-37-27-11-9-24(16-26(27)33)39(35,36)32-29(20)34/h8-11,15-16,20,22,28H,2-7,12-14,17-19H2,1H3,(H,32,34)/t20-,22+,28-,30+/m1/s1
InChIKeyKCPNKTAMEBBLCZ-WZSCFAGYSA-N
MW589.22 g/mol
LogP5.95
Rot. Bonds

About (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

(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 (PubChem CID 146595531) has the molecular formula C30H37ClN2O4S2 and a molecular weight of 589.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146595531
Molecular FormulaC30H37ClN2O4S2
Molecular Weight589.22 g/mol
Exact Mass588.19
IUPAC Name(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
SMILESC[C@@H]1CCCCS[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O
InChIInChI=1S/C30H37ClN2O4S2/c1-20-5-2-3-14-38-28-12-7-22(28)17-33-18-30(13-4-6-21-15-23(31)8-10-25(21)30)19-37-27-11-9-24(16-26(27)33)39(35,36)32-29(20)34/h8-11,15-16,20,22,28H,2-7,12-14,17-19H2,1H3,(H,32,34)/t20-,22+,28-,30+/m1/s1
InChIKeyKCPNKTAMEBBLCZ-WZSCFAGYSA-N
XLogP5.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.22
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-12'-methyl-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 146545275
(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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 146545534
(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'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
CID 146595685
CID 146595685
(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)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
CID 146545192
(3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one
CID 146595828
tert-butyl (3'R,4S,6'R,7'R,8'E,12'S)-7-chloro-7'-methoxy-12'-methyl-13',15',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-11'-carboxylate
CID 153492465
2-[(3'R,4S,6'R,7'S,12'S,13'R)-7-chloro-7'-hydroxy-12',13'-dimethyl-14',16',16'-trioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-16λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-7'-yl]acetonitrile
CID 146595538
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCCCS[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is KCPNKTAMEBBLCZ-WZSCFAGYSA-N. The full InChI is InChI=1S/C30H37ClN2O4S2/c1-20-5-2-3-14-38-28-12-7-22(28)17-33-18-30(13-4-6-21-15-23(31)8-10-25(21)30)19-37-27-11-9-24(16-26(27)33)39(35,36)32-29(20)34/h8-11,15-16,20,22,28H,2-7,12-14,17-19H2,1H3,(H,32,34)/t20-,22+,28-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.22 g/mol, XLogP of 5.95, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146595531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).