(2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol

C30H39N7O4 — CID 177061646

About (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol

(2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol (PubChem CID 177061646) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol
• PubChem CID: 177061646
• Molecular Formula: C30H39N7O4
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.31
• IUPAC Name: (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol
• SMILES: CCOc1nn(C[C@H](C)O)c2c1/C=C/c1[nH]nc3ccc(cc13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C1CC1)C2
• InChI: InChI=1S/C30H39N7O4/c1-6-40-29-22-10-12-25-23-13-20(7-11-24(23)31-32-25)28-26(17-39-5)33-35(4)30(28)41-19(3)15-36(21-8-9-21)16-27(22)37(34-29)14-18(2)38/h7,10-13,18-19,21,38H,6,8-9,14-17H2,1-5H3,(H,31,32)/b12-10+/t18-,19-/m0/s1
• InChIKey: NIVUWNXQQLCEOW-OCSRFSMESA-N
• XLogP: 4.00
• TPSA: 115.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol?

The IUPAC name of (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol (CID 177061646) is (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol.

What is the SMILES notation for (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol?

The canonical SMILES for (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol is CCOc1nn(C[C@H](C)O)c2c1/C=C/c1[nH]nc3ccc(cc13)-c1c(COC)nn(C)c1O[C@@H](C)CN(C1CC1)C2.

What is the InChIKey of (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol?

The InChIKey is NIVUWNXQQLCEOW-OCSRFSMESA-N. The full InChI is InChI=1S/C30H39N7O4/c1-6-40-29-22-10-12-25-23-13-20(7-11-24(23)31-32-25)28-26(17-39-5)33-35(4)30(28)41-19(3)15-36(21-8-9-21)16-27(22)37(34-29)14-18(2)38/h7,10-13,18-19,21,38H,6,8-9,14-17H2,1-5H3,(H,31,32)/b12-10+/t18-,19-/m0/s1.

What are the key properties of (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol?

(2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol has a molecular weight of 561.69 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(8S,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[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-2-ol is sourced from PubChem (CID 177061646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).