(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol

C30H41N7O4 — CID 177367210

IUPAC(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol
SMILESCCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C/c2c[nH]c3ncc(cc23)-c2c(COC)nn(C)c2O[C@@H](C)C1
InChIInChI=1S/C30H41N7O4/c1-8-36-15-20(5)41-30-27(25(17-39-7)33-35(30)6)22-11-24-21(12-31-28(24)32-13-22)9-10-23-26(16-36)37(14-19(4)38)34-29(23)40-18(2)3/h9-13,18-20,38H,8,14-17H2,1-7H3,(H,31,32)/b10-9+/t19-,20-/m0/s1
InChIKeySXCROOOTRIWVOJ-JNTVOPSESA-N
MW563.70 g/mol
LogP4.25
Rot. Bonds7

About (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol

(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol (PubChem CID 177367210) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol
PubChem CID177367210
Molecular FormulaC30H41N7O4
Molecular Weight563.70 g/mol
Exact Mass563.32
IUPAC Name(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol
SMILESCCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C/c2c[nH]c3ncc(cc23)-c2c(COC)nn(C)c2O[C@@H](C)C1
InChIInChI=1S/C30H41N7O4/c1-8-36-15-20(5)41-30-27(25(17-39-7)33-35(30)6)22-11-24-21(12-31-28(24)32-13-22)9-10-23-26(16-36)37(14-19(4)38)34-29(23)40-18(2)3/h9-13,18-20,38H,8,14-17H2,1-7H3,(H,31,32)/b10-9+/t19-,20-/m0/s1
InChIKeySXCROOOTRIWVOJ-JNTVOPSESA-N
XLogP4.25
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol (CID 177367210) is (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol is CCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C/c2c[nH]c3ncc(cc23)-c2c(COC)nn(C)c2O[C@@H](C)C1.
What is the InChIKey of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol?
The InChIKey is SXCROOOTRIWVOJ-JNTVOPSESA-N. The full InChI is InChI=1S/C30H41N7O4/c1-8-36-15-20(5)41-30-27(25(17-39-7)33-35(30)6)22-11-24-21(12-31-28(24)32-13-22)9-10-23-26(16-36)37(14-19(4)38)34-29(23)40-18(2)3/h9-13,18-20,38H,8,14-17H2,1-7H3,(H,31,32)/b10-9+/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol?
(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol has a molecular weight of 563.70 g/mol, XLogP of 4.25, 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-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,23-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-13-yl]propan-2-ol is sourced from PubChem (CID 177367210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).