(3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one

C32H39ClN2O5S — CID 163749017

About (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one

(3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one (PubChem CID 163749017) has the molecular formula C32H39ClN2O5S and a molecular weight of 599.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one
• PubChem CID: 163749017
• Molecular Formula: C32H39ClN2O5S
• Molecular Weight: 599.19 g/mol
• Exact Mass: 598.23
• IUPAC Name: (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one
• SMILES: CO[C@@]12CCCC1CCS(=O)(=O)NC(=O)c1ccc3c(c1)N(C[C@@H]1CC[C@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C32H39ClN2O5S/c1-39-32-14-3-5-24(32)12-15-41(37,38)34-30(36)22-7-11-29-28(17-22)35(18-23-6-9-27(23)32)19-31(20-40-29)13-2-4-21-16-25(33)8-10-26(21)31/h7-8,10-11,16-17,23-24,27H,2-6,9,12-15,18-20H2,1H3,(H,34,36)/t23-,24?,27+,31-,32-/m0/s1
• InChIKey: LOJYYWYAXHCHLA-VKSPGNAZSA-N
• XLogP: 5.49
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.19
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

The IUPAC name of (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one (CID 163749017) is (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

The canonical SMILES for (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one is CO[C@@]12CCCC1CCS(=O)(=O)NC(=O)c1ccc3c(c1)N(C[C@@H]1CC[C@H]12)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

The InChIKey is LOJYYWYAXHCHLA-VKSPGNAZSA-N. The full InChI is InChI=1S/C32H39ClN2O5S/c1-39-32-14-3-5-24(32)12-15-41(37,38)34-30(36)22-7-11-29-28(17-22)35(18-23-6-9-27(23)32)19-31(20-40-29)13-2-4-21-16-25(33)8-10-26(21)31/h7-8,10-11,16-17,23-24,27H,2-6,9,12-15,18-20H2,1H3,(H,34,36)/t23-,24?,27+,31-,32-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

(3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one has a molecular weight of 599.19 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one is sourced from PubChem (CID 163749017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).