(12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone

C35H44N8O7 — CID 131929104

About (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone

(12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone (PubChem CID 131929104) has the molecular formula C35H44N8O7 and a molecular weight of 688.79 g/mol. Its IUPAC name is (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone.

Molecular Properties

• Compound Name: (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone
• PubChem CID: 131929104
• Molecular Formula: C35H44N8O7
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.33
• IUPAC Name: (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone
• SMILES: CCC[C@@H]1NC(=O)c2ccc(C)c(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2(CC2)NC1=O
• InChI: InChI=1S/C35H44N8O7/c1-4-8-26-32(47)40-35(13-14-35)34(49)39-29(22(3)44)33(48)38-27(17-23-9-6-5-7-10-23)31(46)36-19-25-20-43(42-41-25)15-16-50-28-18-24(30(45)37-26)12-11-21(28)2/h5-7,9-12,18,20,22,26-27,29,44H,4,8,13-17,19H2,1-3H3,(H,36,46)(H,37,45)(H,38,48)(H,39,49)(H,40,47)/t22-,26+,27+,29+/m1/s1
• InChIKey: FAXJPEDLUFXVPW-NLALRGLNSA-N
• XLogP: 0.44
• TPSA: 205.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone?

The IUPAC name of (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone (CID 131929104) is (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone.

What is the SMILES notation for (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone?

The canonical SMILES for (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone is CCC[C@@H]1NC(=O)c2ccc(C)c(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2(CC2)NC1=O.

What is the InChIKey of (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone?

The InChIKey is FAXJPEDLUFXVPW-NLALRGLNSA-N. The full InChI is InChI=1S/C35H44N8O7/c1-4-8-26-32(47)40-35(13-14-35)34(49)39-29(22(3)44)33(48)38-27(17-23-9-6-5-7-10-23)31(46)36-19-25-20-43(42-41-25)15-16-50-28-18-24(30(45)37-26)12-11-21(28)2/h5-7,9-12,18,20,22,26-27,29,44H,4,8,13-17,19H2,1-3H3,(H,36,46)(H,37,45)(H,38,48)(H,39,49)(H,40,47)/t22-,26+,27+,29+/m1/s1.

What are the key properties of (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone?

(12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone has a molecular weight of 688.79 g/mol, XLogP of 0.44, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone is sourced from PubChem (CID 131929104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).