2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine

C49H59N5O3 — CID 162827637

IUPAC2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
SMILESC[C@@]1(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]1C[C@H](O)[C@@]4(O)C[C@@H](N/C(N)=N/CCc1ccccc1)C#C[C@H]1C[C@]4(C=C(Cc5cc6ccccc6[nH]5)[C@@]31C2)CC[C@H](Cc1ccc[nH]1)C4
InChIInChI=1S/C49H59N5O3/c1-46(56)34-14-16-40-44-41(46)25-43(55)49(44,57)30-38(54-45(50)52-21-18-31-8-3-2-4-9-31)15-13-35-27-47(19-17-32(26-47)22-37-11-7-20-51-37)28-36(48(35,40)29-34)24-39-23-33-10-5-6-12-42(33)53-39/h2-12,20,23,28,32,34-35,38,40-41,43-44,51,53,55-57H,14,16-19,21-22,24-27,29-30H2,1H3,(H3,50,52,54)/t32-,34-,35+,38+,40-,41+,43+,44+,46-,47+,48+,49+/m1/s1
InChIKeyRBFKARLIADPJNG-UKPPOJJYSA-N
MW766.04 g/mol
LogP6.83
Rot. Bonds8

About 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine

2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine (PubChem CID 162827637) has the molecular formula C49H59N5O3 and a molecular weight of 766.04 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine.

Molecular Properties

Compound Name2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
PubChem CID162827637
Molecular FormulaC49H59N5O3
Molecular Weight766.04 g/mol
Exact Mass765.46
IUPAC Name2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
SMILESC[C@@]1(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]1C[C@H](O)[C@@]4(O)C[C@@H](N/C(N)=N/CCc1ccccc1)C#C[C@H]1C[C@]4(C=C(Cc5cc6ccccc6[nH]5)[C@@]31C2)CC[C@H](Cc1ccc[nH]1)C4
InChIInChI=1S/C49H59N5O3/c1-46(56)34-14-16-40-44-41(46)25-43(55)49(44,57)30-38(54-45(50)52-21-18-31-8-3-2-4-9-31)15-13-35-27-47(19-17-32(26-47)22-37-11-7-20-51-37)28-36(48(35,40)29-34)24-39-23-33-10-5-6-12-42(33)53-39/h2-12,20,23,28,32,34-35,38,40-41,43-44,51,53,55-57H,14,16-19,21-22,24-27,29-30H2,1H3,(H3,50,52,54)/t32-,34-,35+,38+,40-,41+,43+,44+,46-,47+,48+,49+/m1/s1
InChIKeyRBFKARLIADPJNG-UKPPOJJYSA-N
XLogP6.83
TPSA142.68 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.04
LogP ≤ 56.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine?
The IUPAC name of 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine (CID 162827637) is 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine.
What is the SMILES notation for 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine?
The canonical SMILES for 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine is C[C@@]1(O)[C@@H]2CC[C@@H]3[C@H]4[C@@H]1C[C@H](O)[C@@]4(O)C[C@@H](N/C(N)=N/CCc1ccccc1)C#C[C@H]1C[C@]4(C=C(Cc5cc6ccccc6[nH]5)[C@@]31C2)CC[C@H](Cc1ccc[nH]1)C4.
What is the InChIKey of 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine?
The InChIKey is RBFKARLIADPJNG-UKPPOJJYSA-N. The full InChI is InChI=1S/C49H59N5O3/c1-46(56)34-14-16-40-44-41(46)25-43(55)49(44,57)30-38(54-45(50)52-21-18-31-8-3-2-4-9-31)15-13-35-27-47(19-17-32(26-47)22-37-11-7-20-51-37)28-36(48(35,40)29-34)24-39-23-33-10-5-6-12-42(33)53-39/h2-12,20,23,28,32,34-35,38,40-41,43-44,51,53,55-57H,14,16-19,21-22,24-27,29-30H2,1H3,(H3,50,52,54)/t32-,34-,35+,38+,40-,41+,43+,44+,46-,47+,48+,49+/m1/s1.
What are the key properties of 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine?
2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine has a molecular weight of 766.04 g/mol, XLogP of 6.83, 8 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1-[(1S,1'R,3S,3'S,8'R,11'R,13'R,14'S,16'S,17'S,18'R,21'R)-13',14',21'-trihydroxy-4'-(1H-indol-2-ylmethyl)-21'-methyl-3-(1H-pyrrol-2-ylmethyl)spiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine is sourced from PubChem (CID 162827637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).