(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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

C38H50ClN3O5S — CID 157385776

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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 157385776) has the molecular formula C38H50ClN3O5S and a molecular weight of 696.35 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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: 157385776
• Molecular Formula: C38H50ClN3O5S
• Molecular Weight: 696.35 g/mol
• Exact Mass: 695.32
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)([C@H]2CCN(C)C2=O)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H50ClN3O5S/c1-24-7-5-17-38(45,32-15-18-41(3)36(32)44)31-12-9-28(31)21-42-22-37(16-6-8-26-19-29(39)11-13-30(26)37)23-47-34-14-10-27(20-33(34)42)35(43)40-48(4,46)25(24)2/h10-11,13-14,19-20,24-25,28,31-32,45H,4-9,12,15-18,21-23H2,1-3H3,(H,40,43,46)/t24-,25+,28-,31+,32-,37-,38+,48?/m0/s1
• InChIKey: DBAPYAHBCGSFOR-ONLREORBSA-N
• XLogP: 5.62
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.35
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', '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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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 157385776) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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 C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)([C@H]2CCN(C)C2=O)CCC[C@H](C)[C@H]1C)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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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 DBAPYAHBCGSFOR-ONLREORBSA-N. The full InChI is InChI=1S/C38H50ClN3O5S/c1-24-7-5-17-38(45,32-15-18-41(3)36(32)44)31-12-9-28(31)21-42-22-37(16-6-8-26-19-29(39)11-13-30(26)37)23-47-34-14-10-27(20-33(34)42)35(43)40-48(4,46)25(24)2/h10-11,13-14,19-20,24-25,28,31-32,45H,4-9,12,15-18,21-23H2,1-3H3,(H,40,43,46)/t24-,25+,28-,31+,32-,37-,38+,48?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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 696.35 g/mol, XLogP of 5.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 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'-hydroxy-11',12'-dimethyl-13'-methylidene-7'-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-13'-oxospiro[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 157385776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).