(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

C68H88Cl2N6O10S2 — CID 161009021

About (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

(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 (PubChem CID 161009021) has the molecular formula C68H88Cl2N6O10S2 and a molecular weight of 1284.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161009021
• Molecular Formula: C68H88Cl2N6O10S2
• Molecular Weight: 1284.52 g/mol
• Exact Mass: 1282.54
• IUPAC Name: (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
• SMILES: C[C@@H]1[C@@H](C)C[C@@H](N(C)C)CC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)C[C@H](N(C)C)CC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/2C34H44ClN3O5S/c2*1-21-14-27(37(3)4)17-31(39)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-32-12-8-24(16-30(32)38)33(40)36-44(41,42)22(21)2/h2*8-9,11-12,15-16,21-22,25,27-28H,5-7,10,13-14,17-20H2,1-4H3,(H,36,40)/t21-,22+,25-,27+,28+,34-;21-,22+,25-,27-,28+,34-/m00/s1
• InChIKey: TWWSVVQYKJUOBH-DSBPWXFWSA-N
• XLogP: 10.43
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.52
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1[C@@H](C)C[C@@H](N(C)C)CC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)C[C@H](N(C)C)CC(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (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?

The InChIKey is TWWSVVQYKJUOBH-DSBPWXFWSA-N. The full InChI is InChI=1S/2C34H44ClN3O5S/c2*1-21-14-27(37(3)4)17-31(39)28-10-7-25(28)18-38-19-34(13-5-6-23-15-26(35)9-11-29(23)34)20-43-32-12-8-24(16-30(32)38)33(40)36-44(41,42)22(21)2/h2*8-9,11-12,15-16,21-22,25,27-28H,5-7,10,13-14,17-20H2,1-4H3,(H,36,40)/t21-,22+,25-,27+,28+,34-;21-,22+,25-,27-,28+,34-/m00/s1.

What are the key properties of (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?

(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 has a molecular weight of 1284.52 g/mol, XLogP of 10.43, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).