(3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one

C34H39ClN2O5S — CID 162456674

About (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456674) has the molecular formula C34H39ClN2O5S and a molecular weight of 623.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456674
• Molecular Formula: C34H39ClN2O5S
• Molecular Weight: 623.22 g/mol
• Exact Mass: 622.23
• IUPAC Name: (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC#C/C1=C/[C@H](O)CC[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H39ClN2O5S/c1-3-5-23-17-28(38)11-7-22(2)43(40,41)36-33(39)25-9-14-32-31(18-25)37(19-26-8-12-29(23)26)20-34(21-42-32)15-4-6-24-16-27(35)10-13-30(24)34/h9-10,13-14,16-18,22,26,28-29,38H,4,6-8,11-12,15,19-21H2,1-2H3,(H,36,39)/b23-17-/t22-,26+,28-,29+,34+/m1/s1
• InChIKey: MHVYDAZJPAKGIH-ANRGQICQSA-N
• XLogP: 5.39
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.22
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one (CID 162456674) is (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one is CC#C/C1=C/[C@H](O)CC[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is MHVYDAZJPAKGIH-ANRGQICQSA-N. The full InChI is InChI=1S/C34H39ClN2O5S/c1-3-5-23-17-28(38)11-7-22(2)43(40,41)36-33(39)25-9-14-32-31(18-25)37(19-26-8-12-29(23)26)20-34(21-42-32)15-4-6-24-16-27(35)10-13-30(24)34/h9-10,13-14,16-18,22,26,28-29,38H,4,6-8,11-12,15,19-21H2,1-2H3,(H,36,39)/b23-17-/t22-,26+,28-,29+,34+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 623.22 g/mol, XLogP of 5.39, 0 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'E,9'R,12'R)-7-chloro-9'-hydroxy-12'-methyl-13',13'-dioxo-7'-prop-1-ynylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-7,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162456674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).