2-methyl-1-[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

C42H53N5O3 — CID 162823440

IUPAC2-methyl-1-[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/N=C(\N)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24CC2CCC4C4C(CC(O)C4(O)C1)C2(C)O)CCC(Cc1ccc[nH]1)C3
InChIInChI=1S/C42H53N5O3/c1-39(49)27-10-12-33-37-34(39)19-36(48)42(37,50)24-31(47-38(43)44-2)11-9-28-21-40(14-13-25(20-40)16-30-7-5-15-45-30)22-29(41(28,33)23-27)18-32-17-26-6-3-4-8-35(26)46-32/h3-8,15,17,22,25,27-28,31,33-34,36-37,45-46,48-50H,10,12-14,16,18-21,23-24H2,1-2H3,(H3,43,44,47)
InChIKeyULVTUDDKKSQURO-UHFFFAOYSA-N
MW675.92 g/mol
LogP5.22
Rot. Bonds5

About 2-methyl-1-[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-methyl-1-[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 162823440) has the molecular formula C42H53N5O3 and a molecular weight of 675.92 g/mol. Its IUPAC name is 2-methyl-1-[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-methyl-1-[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 CID162823440
Molecular FormulaC42H53N5O3
Molecular Weight675.92 g/mol
Exact Mass675.41
IUPAC Name2-methyl-1-[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/N=C(\N)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24CC2CCC4C4C(CC(O)C4(O)C1)C2(C)O)CCC(Cc1ccc[nH]1)C3
InChIInChI=1S/C42H53N5O3/c1-39(49)27-10-12-33-37-34(39)19-36(48)42(37,50)24-31(47-38(43)44-2)11-9-28-21-40(14-13-25(20-40)16-30-7-5-15-45-30)22-29(41(28,33)23-27)18-32-17-26-6-3-4-8-35(26)46-32/h3-8,15,17,22,25,27-28,31,33-34,36-37,45-46,48-50H,10,12-14,16,18-21,23-24H2,1-2H3,(H3,43,44,47)
InChIKeyULVTUDDKKSQURO-UHFFFAOYSA-N
XLogP5.22
TPSA142.68 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.92
LogP ≤ 55.22
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-methyl-1-[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-methyl-1-[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 162823440) is 2-methyl-1-[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-methyl-1-[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-methyl-1-[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/N=C(\N)NC1C#CC2CC3(C=C(Cc4cc5ccccc5[nH]4)C24CC2CCC4C4C(CC(O)C4(O)C1)C2(C)O)CCC(Cc1ccc[nH]1)C3.
What is the InChIKey of 2-methyl-1-[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 ULVTUDDKKSQURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O3/c1-39(49)27-10-12-33-37-34(39)19-36(48)42(37,50)24-31(47-38(43)44-2)11-9-28-21-40(14-13-25(20-40)16-30-7-5-15-45-30)22-29(41(28,33)23-27)18-32-17-26-6-3-4-8-35(26)46-32/h3-8,15,17,22,25,27-28,31,33-34,36-37,45-46,48-50H,10,12-14,16,18-21,23-24H2,1-2H3,(H3,43,44,47).
What are the key properties of 2-methyl-1-[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-methyl-1-[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 675.92 g/mol, XLogP of 5.22, 5 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[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 162823440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).