(2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol

C28H34N8O2 — CID 178006984

About (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol

(2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol (PubChem CID 178006984) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
• PubChem CID: 178006984
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
• SMILES: CCN1Cc2c3cc(ccc3nn2[C@@H](C)CO)-c2n[nH]c3c(C)nc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1
• InChI: InChI=1S/C28H34N8O2/c1-7-35-12-16(3)38-28-25(17(4)32-34(28)6)23-11-21-26(18(5)29-23)30-31-27(21)19-8-9-22-20(10-19)24(13-35)36(33-22)15(2)14-37/h8-11,15-16,37H,7,12-14H2,1-6H3,(H,30,31)/t15-,16-/m0/s1
• InChIKey: ONXVTJAGJUOETC-HOTGVXAUSA-N
• XLogP: 4.15
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol (CID 178006984) is (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol is CCN1Cc2c3cc(ccc3nn2[C@@H](C)CO)-c2n[nH]c3c(C)nc(cc23)-c2c(C)nn(C)c2O[C@@H](C)C1.

What is the InChIKey of (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?

The InChIKey is ONXVTJAGJUOETC-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-7-35-12-16(3)38-28-25(17(4)32-34(28)6)23-11-21-26(18(5)29-23)30-31-27(21)19-8-9-22-20(10-19)24(13-35)36(33-22)15(2)14-37/h8-11,15-16,37H,7,12-14H2,1-6H3,(H,30,31)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol?

(2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol has a molecular weight of 514.63 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(12S)-10-ethyl-12,15,17,21-tetramethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol is sourced from PubChem (CID 178006984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).