(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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

C39H53ClN2O6S — CID 153298051

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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-ethyl-2-oxopentyl)-7'-hydroxy-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 153298051) has the molecular formula C39H53ClN2O6S and a molecular weight of 713.38 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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-ethyl-2-oxopentyl)-7'-hydroxy-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: 153298051
• Molecular Formula: C39H53ClN2O6S
• Molecular Weight: 713.38 g/mol
• Exact Mass: 712.33
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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: CCC(CC)C(=O)C[C@]1(O)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/C39H53ClN2O6S/c1-5-27(6-2)35(43)21-39(45)18-7-9-25(3)26(4)49(46,47)41-37(44)29-12-16-36-34(20-29)42(22-30-11-14-33(30)39)23-38(24-48-36)17-8-10-28-19-31(40)13-15-32(28)38/h12-13,15-16,19-20,25-27,30,33,45H,5-11,14,17-18,21-24H2,1-4H3,(H,41,44)/t25-,26+,30-,33+,38-,39+/m0/s1
• InChIKey: ZAXGYNYTQGMIOS-NBQKLBHOSA-N
• XLogP: 7.23
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.38
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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-ethyl-2-oxopentyl)-7'-hydroxy-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 153298051) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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-ethyl-2-oxopentyl)-7'-hydroxy-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-ethyl-2-oxopentyl)-7'-hydroxy-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 CCC(CC)C(=O)C[C@]1(O)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-ethyl-2-oxopentyl)-7'-hydroxy-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 ZAXGYNYTQGMIOS-NBQKLBHOSA-N. The full InChI is InChI=1S/C39H53ClN2O6S/c1-5-27(6-2)35(43)21-39(45)18-7-9-25(3)26(4)49(46,47)41-37(44)29-12-16-36-34(20-29)42(22-30-11-14-33(30)39)23-38(24-48-36)17-8-10-28-19-31(40)13-15-32(28)38/h12-13,15-16,19-20,25-27,30,33,45H,5-11,14,17-18,21-24H2,1-4H3,(H,41,44)/t25-,26+,30-,33+,38-,39+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(3-ethyl-2-oxopentyl)-7'-hydroxy-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-ethyl-2-oxopentyl)-7'-hydroxy-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 713.38 g/mol, XLogP of 7.23, 5 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-ethyl-2-oxopentyl)-7'-hydroxy-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 153298051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).