(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

C40H47N5O9 — CID 137335258

About (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone

(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (PubChem CID 137335258) has the molecular formula C40H47N5O9 and a molecular weight of 741.84 g/mol. Its IUPAC name is (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.

Molecular Properties

• Compound Name: (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
• PubChem CID: 137335258
• Molecular Formula: C40H47N5O9
• Molecular Weight: 741.84 g/mol
• Exact Mass: 741.34
• IUPAC Name: (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
• SMILES: C[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(C(=O)c3ccc4c(c3)CCCO4)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C40H47N5O9/c1-25-35(47)43-32(23-27-7-4-3-5-8-27)36(48)41-18-22-52-30-11-13-31(14-12-30)54-40(39(51)44-34(26(2)46)37(49)42-25)16-19-45(20-17-40)38(50)29-10-15-33-28(24-29)9-6-21-53-33/h3-5,7-8,10-15,24-26,32,34,46H,6,9,16-23H2,1-2H3,(H,41,48)(H,42,49)(H,43,47)(H,44,51)/t25-,26+,32-,34?/m0/s1
• InChIKey: XCRFWIUPXMBGMR-HGQQPCIVSA-N
• XLogP: 1.67
• TPSA: 184.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.84
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

The IUPAC name of (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone (CID 137335258) is (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone.

What is the SMILES notation for (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

The canonical SMILES for (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is C[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)C2(CCN(C(=O)c3ccc4c(c3)CCCO4)CC2)Oc2ccc(cc2)OCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

The InChIKey is XCRFWIUPXMBGMR-HGQQPCIVSA-N. The full InChI is InChI=1S/C40H47N5O9/c1-25-35(47)43-32(23-27-7-4-3-5-8-27)36(48)41-18-22-52-30-11-13-31(14-12-30)54-40(39(51)44-34(26(2)46)37(49)42-25)16-19-45(20-17-40)38(50)29-10-15-33-28(24-29)9-6-21-53-33/h3-5,7-8,10-15,24-26,32,34,46H,6,9,16-23H2,1-2H3,(H,41,48)(H,42,49)(H,43,47)(H,44,51)/t25-,26+,32-,34?/m0/s1.

What are the key properties of (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone?

(9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone has a molecular weight of 741.84 g/mol, XLogP of 1.67, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S)-12-benzyl-1'-(3,4-dihydro-2H-chromene-6-carbonyl)-6-[(1R)-1-hydroxyethyl]-9-methylspiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone is sourced from PubChem (CID 137335258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).