2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine

C48H58N6O3 — CID 163027688

IUPAC2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
SMILESCC1(O)C2CCC3C4C1CC(O)C4(O)CC(N/C(N)=N/CCc1ccccc1)C#CC1CC4(C=C(Cc5cc6ccccc6[nH]5)C13C2)CCC(Cn1ccnc1)C4
InChIInChI=1S/C48H58N6O3/c1-45(56)34-12-14-39-43-40(45)23-42(55)48(43,57)28-37(53-44(49)51-18-16-31-7-3-2-4-8-31)13-11-35-25-46(17-15-32(24-46)29-54-20-19-50-30-54)26-36(47(35,39)27-34)22-38-21-33-9-5-6-10-41(33)52-38/h2-10,19-21,26,30,32,34-35,37,39-40,42-43,52,55-57H,12,14-18,22-25,27-29H2,1H3,(H3,49,51,53)
InChIKeyVKSZDCZIMOYVCH-UHFFFAOYSA-N
MW767.03 g/mol
LogP6.16
Rot. Bonds8

About 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine (PubChem CID 163027688) has the molecular formula C48H58N6O3 and a molecular weight of 767.03 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
PubChem CID163027688
Molecular FormulaC48H58N6O3
Molecular Weight767.03 g/mol
Exact Mass766.46
IUPAC Name2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
SMILESCC1(O)C2CCC3C4C1CC(O)C4(O)CC(N/C(N)=N/CCc1ccccc1)C#CC1CC4(C=C(Cc5cc6ccccc6[nH]5)C13C2)CCC(Cn1ccnc1)C4
InChIInChI=1S/C48H58N6O3/c1-45(56)34-12-14-39-43-40(45)23-42(55)48(43,57)28-37(53-44(49)51-18-16-31-7-3-2-4-8-31)13-11-35-25-46(17-15-32(24-46)29-54-20-19-50-30-54)26-36(47(35,39)27-34)22-38-21-33-9-5-6-10-41(33)52-38/h2-10,19-21,26,30,32,34-35,37,39-40,42-43,52,55-57H,12,14-18,22-25,27-29H2,1H3,(H3,49,51,53)
InChIKeyVKSZDCZIMOYVCH-UHFFFAOYSA-N
XLogP6.16
TPSA144.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

Analyze 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine (CID 163027688) is 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine is CC1(O)C2CCC3C4C1CC(O)C4(O)CC(N/C(N)=N/CCc1ccccc1)C#CC1CC4(C=C(Cc5cc6ccccc6[nH]5)C13C2)CCC(Cn1ccnc1)C4.
What is the InChIKey of 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine?
The InChIKey is VKSZDCZIMOYVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6O3/c1-45(56)34-12-14-39-43-40(45)23-42(55)48(43,57)28-37(53-44(49)51-18-16-31-7-3-2-4-8-31)13-11-35-25-46(17-15-32(24-46)29-54-20-19-50-30-54)26-36(47(35,39)27-34)22-38-21-33-9-5-6-10-41(33)52-38/h2-10,19-21,26,30,32,34-35,37,39-40,42-43,52,55-57H,12,14-18,22-25,27-29H2,1H3,(H3,49,51,53).
What are the key properties of 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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 767.03 g/mol, XLogP of 6.16, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[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 163027688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).