(2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol

C28H36N8O3 — CID 172572976

About (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol

(2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol (PubChem CID 172572976) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol
• PubChem CID: 172572976
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol
• SMILES: COCc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1cnn([C@@H](C)CO)c1CN(C1CC1)C[C@H](C)O2
• InChI: InChI=1S/C28H36N8O3/c1-16(14-37)36-25-13-35(20-7-8-20)12-17(2)39-28-26(24(15-38-5)33-34(28)4)23-10-21-22(9-6-19(25)11-29-36)31-32-27(21)18(3)30-23/h6,9-11,16-17,20,37H,7-8,12-15H2,1-5H3,(H,31,32)/b9-6+/t16-,17-/m0/s1
• InChIKey: ABDZVZAHBKVDQP-ICHOQEBTSA-N
• XLogP: 3.48
• TPSA: 119.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol (CID 172572976) is (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol is COCc1nn(C)c2c1-c1cc3c([nH]nc3c(C)n1)/C=C/c1cnn([C@@H](C)CO)c1CN(C1CC1)C[C@H](C)O2.

What is the InChIKey of (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol?

The InChIKey is ABDZVZAHBKVDQP-ICHOQEBTSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-16(14-37)36-25-13-35(20-7-8-20)12-17(2)39-28-26(24(15-38-5)33-34(28)4)23-10-21-22(9-6-19(25)11-29-36)31-32-27(21)18(3)30-23/h6,9-11,16-17,20,37H,7-8,12-15H2,1-5H3,(H,31,32)/b9-6+/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol?

(2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol has a molecular weight of 532.65 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8S,17E)-10-cyclopropyl-3-(methoxymethyl)-5,8,23-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol is sourced from PubChem (CID 172572976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).