[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol

C39H54N4O — CID 164621221

IUPAC[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H54N4O/c1-24(2)26-13-17-39(23-44)19-18-37(6)28(33(26)39)11-12-32-36(5)21-30-34(35(3,4)31(36)14-16-38(32,37)7)43(42-41-30)22-25-9-8-10-29-27(25)15-20-40-29/h8-10,15,20,26,28,31-33,40,44H,1,11-14,16-19,21-23H2,2-7H3/t26-,28+,31-,32+,33+,36-,37+,38+,39+/m0/s1
InChIKeyWIIFSSYBZBESET-PMYJUQEUSA-N
MW594.89 g/mol
LogP8.47
Rot. Bonds4

About [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol

[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol (PubChem CID 164621221) has the molecular formula C39H54N4O and a molecular weight of 594.89 g/mol. Its IUPAC name is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
PubChem CID164621221
Molecular FormulaC39H54N4O
Molecular Weight594.89 g/mol
Exact Mass594.43
IUPAC Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H54N4O/c1-24(2)26-13-17-39(23-44)19-18-37(6)28(33(26)39)11-12-32-36(5)21-30-34(35(3,4)31(36)14-16-38(32,37)7)43(42-41-30)22-25-9-8-10-29-27(25)15-20-40-29/h8-10,15,20,26,28,31-33,40,44H,1,11-14,16-19,21-23H2,2-7H3/t26-,28+,31-,32+,33+,36-,37+,38+,39+/m0/s1
InChIKeyWIIFSSYBZBESET-PMYJUQEUSA-N
XLogP8.47
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The IUPAC name of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol (CID 164621221) is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol.
What is the SMILES notation for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The canonical SMILES for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
The InChIKey is WIIFSSYBZBESET-PMYJUQEUSA-N. The full InChI is InChI=1S/C39H54N4O/c1-24(2)26-13-17-39(23-44)19-18-37(6)28(33(26)39)11-12-32-36(5)21-30-34(35(3,4)31(36)14-16-38(32,37)7)43(42-41-30)22-25-9-8-10-29-27(25)15-20-40-29/h8-10,15,20,26,28,31-33,40,44H,1,11-14,16-19,21-23H2,2-7H3/t26-,28+,31-,32+,33+,36-,37+,38+,39+/m0/s1.
What are the key properties of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol?
[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol has a molecular weight of 594.89 g/mol, XLogP of 8.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol is sourced from PubChem (CID 164621221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).