(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one

C36H45ClN2O6S — CID 142444636

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one

(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one (PubChem CID 142444636) has the molecular formula C36H45ClN2O6S and a molecular weight of 669.28 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one
• PubChem CID: 142444636
• Molecular Formula: C36H45ClN2O6S
• Molecular Weight: 669.28 g/mol
• Exact Mass: 668.27
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one
• SMILES: CO[C@]1(C#CCO)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H45ClN2O6S/c1-24-7-4-16-36(44-3,17-6-18-40)31-12-9-28(31)21-39-22-35(15-5-8-26-19-29(37)11-13-30(26)35)23-45-33-14-10-27(20-32(33)39)34(41)38-46(42,43)25(24)2/h10-11,13-14,19-20,24-25,28,31,40H,4-5,7-9,12,15-16,18,21-23H2,1-3H3,(H,38,41)/t24-,25+,28-,31+,35-,36-/m0/s1
• InChIKey: MIMTZWWGZDVGCC-GSXGUBQNSA-N
• XLogP: 5.49
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.28
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one (CID 142444636) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one is CO[C@]1(C#CCO)CCC[C@H](C)[C@@H](C)S(=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'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one?

The InChIKey is MIMTZWWGZDVGCC-GSXGUBQNSA-N. The full InChI is InChI=1S/C36H45ClN2O6S/c1-24-7-4-16-36(44-3,17-6-18-40)31-12-9-28(31)21-39-22-35(15-5-8-26-19-29(37)11-13-30(26)35)23-45-33-14-10-27(20-32(33)39)34(41)38-46(42,43)25(24)2/h10-11,13-14,19-20,24-25,28,31,40H,4-5,7-9,12,15-16,18,21-23H2,1-3H3,(H,38,41)/t24-,25+,28-,31+,35-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one?

(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one has a molecular weight of 669.28 g/mol, XLogP of 5.49, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-hydroxyprop-1-ynyl)-7'-methoxy-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]-15'-one is sourced from PubChem (CID 142444636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).