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

C35H42ClN3O5S — CID 146595538

About 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

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 (PubChem CID 146595538) has the molecular formula C35H42ClN3O5S and a molecular weight of 652.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146595538
• Molecular Formula: C35H42ClN3O5S
• Molecular Weight: 652.26 g/mol
• Exact Mass: 651.25
• IUPAC Name: 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
• SMILES: C[C@H]1CC2CC2[C@@](O)(CC#N)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C
• InChI: InChI=1S/C35H42ClN3O5S/c1-21-14-25-16-30(25)35(41,12-13-37)29-8-5-24(29)18-39-19-34(11-3-4-23-15-26(36)6-9-28(23)34)20-44-32-10-7-27(17-31(32)39)45(42,43)38-33(40)22(21)2/h6-7,9-10,15,17,21-22,24-25,29-30,41H,3-5,8,11-12,14,16,18-20H2,1-2H3,(H,38,40)/t21-,22+,24-,25?,29+,30?,34-,35+/m0/s1
• InChIKey: MTBCDMNRPQFKIM-SJSNSFTISA-N
• XLogP: 5.60
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.26
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1CC2CC2[C@@](O)(CC#N)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)S(=O)(=O)NC(=O)[C@@H]1C.

What is the InChIKey of 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?

The InChIKey is MTBCDMNRPQFKIM-SJSNSFTISA-N. The full InChI is InChI=1S/C35H42ClN3O5S/c1-21-14-25-16-30(25)35(41,12-13-37)29-8-5-24(29)18-39-19-34(11-3-4-23-15-26(36)6-9-28(23)34)20-44-32-10-7-27(17-31(32)39)45(42,43)38-33(40)22(21)2/h6-7,9-10,15,17,21-22,24-25,29-30,41H,3-5,8,11-12,14,16,18-20H2,1-2H3,(H,38,40)/t21-,22+,24-,25?,29+,30?,34-,35+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 652.26 g/mol, XLogP of 5.60, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146595538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).