[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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

C40H56N4O — CID 164610576

IUPAC[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H56N4O/c1-25(2)27-14-18-40(24-45)20-19-38(6)29(34(27)40)12-13-33-37(5)22-31-35(36(3,4)32(37)15-17-39(33,38)7)44(43-42-31)21-16-26-23-41-30-11-9-8-10-28(26)30/h8-11,23,27,29,32-34,41,45H,1,12-22,24H2,2-7H3/t27-,29+,32-,33+,34+,37-,38+,39+,40+/m0/s1
InChIKeyHUUQEZPUQHVMOU-ZIWDJFEISA-N
MW608.92 g/mol
LogP8.67
Rot. Bonds5

About [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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 164610576) has the molecular formula C40H56N4O and a molecular weight of 608.92 g/mol. Its IUPAC name is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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 CID164610576
Molecular FormulaC40H56N4O
Molecular Weight608.92 g/mol
Exact Mass608.45
IUPAC Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H56N4O/c1-25(2)27-14-18-40(24-45)20-19-38(6)29(34(27)40)12-13-33-37(5)22-31-35(36(3,4)32(37)15-17-39(33,38)7)44(43-42-31)21-16-26-23-41-30-11-9-8-10-28(26)30/h8-11,23,27,29,32-34,41,45H,1,12-22,24H2,2-7H3/t27-,29+,32-,33+,34+,37-,38+,39+,40+/m0/s1
InChIKeyHUUQEZPUQHVMOU-ZIWDJFEISA-N
XLogP8.67
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.92
LogP ≤ 58.67
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-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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 164610576) is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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(CCc7c[nH]c8ccccc78)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-[2-(1H-indol-3-yl)ethyl]-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 HUUQEZPUQHVMOU-ZIWDJFEISA-N. The full InChI is InChI=1S/C40H56N4O/c1-25(2)27-14-18-40(24-45)20-19-38(6)29(34(27)40)12-13-33-37(5)22-31-35(36(3,4)32(37)15-17-39(33,38)7)44(43-42-31)21-16-26-23-41-30-11-9-8-10-28(26)30/h8-11,23,27,29,32-34,41,45H,1,12-22,24H2,2-7H3/t27-,29+,32-,33+,34+,37-,38+,39+,40+/m0/s1.
What are the key properties of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(1H-indol-3-yl)ethyl]-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-[2-(1H-indol-3-yl)ethyl]-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 608.92 g/mol, XLogP of 8.67, 5 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-[2-(1H-indol-3-yl)ethyl]-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 164610576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).