1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine

C36H48N4O4 — CID 162829647

IUPAC1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine
SMILESC/N=C(\NCCCO)N[C@@H]1C#C[C@H]2CCC=C(Cc3cc4ccccc4[nH]3)[C@]23C[C@H]2CC[C@@H]3[C@H]3[C@H](C[C@H](O)[C@@]3(O)C1)[C@]2(C)O
InChIInChI=1S/C36H48N4O4/c1-34(43)25-12-14-28-32-29(34)19-31(42)36(32,44)21-26(40-33(37-2)38-15-6-16-41)13-11-23-8-5-9-24(35(23,28)20-25)18-27-17-22-7-3-4-10-30(22)39-27/h3-4,7,9-10,17,23,25-26,28-29,31-32,39,41-44H,5-6,8,12,14-16,18-21H2,1-2H3,(H2,37,38,40)/t23-,25-,26-,28-,29+,31+,32+,34-,35+,36+/m1/s1
InChIKeyOKJBKXLLBRQEEK-APIMHVJFSA-N
MW600.80 g/mol
LogP3.27
Rot. Bonds6

About 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine

1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine (PubChem CID 162829647) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine
PubChem CID162829647
Molecular FormulaC36H48N4O4
Molecular Weight600.80 g/mol
Exact Mass600.37
IUPAC Name1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine
SMILESC/N=C(\NCCCO)N[C@@H]1C#C[C@H]2CCC=C(Cc3cc4ccccc4[nH]3)[C@]23C[C@H]2CC[C@@H]3[C@H]3[C@H](C[C@H](O)[C@@]3(O)C1)[C@]2(C)O
InChIInChI=1S/C36H48N4O4/c1-34(43)25-12-14-28-32-29(34)19-31(42)36(32,44)21-26(40-33(37-2)38-15-6-16-41)13-11-23-8-5-9-24(35(23,28)20-25)18-27-17-22-7-3-4-10-30(22)39-27/h3-4,7,9-10,17,23,25-26,28-29,31-32,39,41-44H,5-6,8,12,14-16,18-21H2,1-2H3,(H2,37,38,40)/t23-,25-,26-,28-,29+,31+,32+,34-,35+,36+/m1/s1
InChIKeyOKJBKXLLBRQEEK-APIMHVJFSA-N
XLogP3.27
TPSA133.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 53.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine?
The IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine (CID 162829647) is 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine?
The canonical SMILES for 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine is C/N=C(\NCCCO)N[C@@H]1C#C[C@H]2CCC=C(Cc3cc4ccccc4[nH]3)[C@]23C[C@H]2CC[C@@H]3[C@H]3[C@H](C[C@H](O)[C@@]3(O)C1)[C@]2(C)O.
What is the InChIKey of 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine?
The InChIKey is OKJBKXLLBRQEEK-APIMHVJFSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-34(43)25-12-14-28-32-29(34)19-31(42)36(32,44)21-26(40-33(37-2)38-15-6-16-41)13-11-23-8-5-9-24(35(23,28)20-25)18-27-17-22-7-3-4-10-30(22)39-27/h3-4,7,9-10,17,23,25-26,28-29,31-32,39,41-44H,5-6,8,12,14-16,18-21H2,1-2H3,(H2,37,38,40)/t23-,25-,26-,28-,29+,31+,32+,34-,35+,36+/m1/s1.
What are the key properties of 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine?
1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine has a molecular weight of 600.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2-methyl-3-[(1R,3S,8R,11S,13R,14S,16S,17S,18R,21R)-13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine is sourced from PubChem (CID 162829647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).