(3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one

C32H37ClN4O5S — CID 146595828

About (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one

(3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one (PubChem CID 146595828) has the molecular formula C32H37ClN4O5S and a molecular weight of 625.19 g/mol. Its IUPAC name is (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one
• PubChem CID: 146595828
• Molecular Formula: C32H37ClN4O5S
• Molecular Weight: 625.19 g/mol
• Exact Mass: 624.22
• IUPAC Name: (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one
• SMILES: Cc1cc2nn1CCO[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)S(=O)(=O)NC(=O)C2C
• InChI: InChI=1S/C32H37ClN4O5S/c1-20-14-27-21(2)31(38)35-43(39,40)25-7-10-30-28(16-25)36(17-23-5-9-29(23)41-13-12-37(20)34-27)18-32(19-42-30)11-3-4-22-15-24(33)6-8-26(22)32/h6-8,10,14-16,21,23,29H,3-5,9,11-13,17-19H2,1-2H3,(H,35,38)/t21?,23-,29+,32-/m0/s1
• InChIKey: XECRQXOPBFNEHI-HKBKOLEQSA-N
• XLogP: 4.74
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.19
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one?

The IUPAC name of (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one (CID 146595828) is (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one.

What is the SMILES notation for (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one?

The canonical SMILES for (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one is Cc1cc2nn1CCO[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)S(=O)(=O)NC(=O)C2C.

What is the InChIKey of (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one?

The InChIKey is XECRQXOPBFNEHI-HKBKOLEQSA-N. The full InChI is InChI=1S/C32H37ClN4O5S/c1-20-14-27-21(2)31(38)35-43(39,40)25-7-10-30-28(16-25)36(17-23-5-9-29(23)41-13-12-37(20)34-27)18-32(19-42-30)11-3-4-22-15-24(33)6-8-26(22)32/h6-8,10,14-16,21,23,29H,3-5,9,11-13,17-19H2,1-2H3,(H,35,38)/t21?,23-,29+,32-/m0/s1.

What are the key properties of (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one?

(3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one has a molecular weight of 625.19 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,4S,6'R)-7-chloro-11',14'-dimethyl-17',17'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-7,22-dioxa-17λ6-thia-1,10,16,28-tetrazapentacyclo[16.7.2.110,13.03,6.021,26]octacosa-11,13(28),18(27),19,21(26)-pentaene]-15'-one is sourced from PubChem (CID 146595828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).