[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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

C41H58N4O2 — CID 164617104

IUPAC[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H58N4O2/c1-25(2)28-13-17-41(24-46)19-18-39(6)30(35(28)41)10-12-34-38(5)22-32-36(37(3,4)33(38)14-16-40(34,39)7)45(44-43-32)20-15-26-23-42-31-11-9-27(47-8)21-29(26)31/h9,11,21,23,28,30,33-35,42,46H,1,10,12-20,22,24H2,2-8H3/t28-,30+,33-,34+,35+,38-,39+,40+,41+/m0/s1
InChIKeyHLLCCXXQEBLPPH-UCPOCXBJSA-N
MW638.94 g/mol
LogP8.67
Rot. Bonds6

About [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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-(5-methoxy-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 164617104) has the molecular formula C41H58N4O2 and a molecular weight of 638.94 g/mol. Its IUPAC name is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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-(5-methoxy-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 CID164617104
Molecular FormulaC41H58N4O2
Molecular Weight638.94 g/mol
Exact Mass638.46
IUPAC Name[(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H58N4O2/c1-25(2)28-13-17-41(24-46)19-18-39(6)30(35(28)41)10-12-34-38(5)22-32-36(37(3,4)33(38)14-16-40(34,39)7)45(44-43-32)20-15-26-23-42-31-11-9-27(47-8)21-29(26)31/h9,11,21,23,28,30,33-35,42,46H,1,10,12-20,22,24H2,2-8H3/t28-,30+,33-,34+,35+,38-,39+,40+,41+/m0/s1
InChIKeyHLLCCXXQEBLPPH-UCPOCXBJSA-N
XLogP8.67
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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-(5-methoxy-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-(5-methoxy-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 164617104) is [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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-(5-methoxy-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-(5-methoxy-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]c8ccc(OC)cc78)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-(5-methoxy-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 HLLCCXXQEBLPPH-UCPOCXBJSA-N. The full InChI is InChI=1S/C41H58N4O2/c1-25(2)28-13-17-41(24-46)19-18-39(6)30(35(28)41)10-12-34-38(5)22-32-36(37(3,4)33(38)14-16-40(34,39)7)45(44-43-32)20-15-26-23-42-31-11-9-27(47-8)21-29(26)31/h9,11,21,23,28,30,33-35,42,46H,1,10,12-20,22,24H2,2-8H3/t28-,30+,33-,34+,35+,38-,39+,40+,41+/m0/s1.
What are the key properties of [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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-(5-methoxy-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 638.94 g/mol, XLogP of 8.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[2-(5-methoxy-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 164617104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).