(3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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

C36H45ClN2O4S — CID 157383685

About (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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 157383685) has the molecular formula C36H45ClN2O4S and a molecular weight of 637.29 g/mol. Its IUPAC name is (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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: 157383685
• Molecular Formula: C36H45ClN2O4S
• Molecular Weight: 637.29 g/mol
• Exact Mass: 636.28
• IUPAC Name: (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)C[C@H](/C=C/C)C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H45ClN2O4S/c1-5-7-25-16-23(2)24(3)44(4,42)38-35(41)27-10-14-34-32(19-27)39(20-28-9-12-30(28)33(40)17-25)21-36(22-43-34)15-6-8-26-18-29(37)11-13-31(26)36/h5,7,10-11,13-14,18-19,23-25,28,30H,4,6,8-9,12,15-17,20-22H2,1-3H3,(H,38,41,42)/b7-5+/t23-,24+,25+,28-,30+,36-,44?/m0/s1
• InChIKey: DPNMBCBJOZWMMB-UIGYALSHSA-N
• XLogP: 6.78
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.29
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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 157383685) is (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)C[C@H](/C=C/C)C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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 DPNMBCBJOZWMMB-UIGYALSHSA-N. The full InChI is InChI=1S/C36H45ClN2O4S/c1-5-7-25-16-23(2)24(3)44(4,42)38-35(41)27-10-14-34-32(19-27)39(20-28-9-12-30(28)33(40)17-25)21-36(22-43-34)15-6-8-26-18-29(37)11-13-31(26)36/h5,7,10-11,13-14,18-19,23-25,28,30H,4,6,8-9,12,15-17,20-22H2,1-3H3,(H,38,41,42)/b7-5+/t23-,24+,25+,28-,30+,36-,44?/m0/s1.

What are the key properties of (3'R,4S,6'R,9'R,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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 637.29 g/mol, XLogP of 6.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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-11',12'-dimethyl-13'-methylidene-13'-oxo-9'-[(E)-prop-1-enyl]spiro[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 157383685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).