1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine

C55H64N8O16 — CID 163167427

IUPAC1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine
SMILESC/N=C(\N)NC1CC2CC3C=CC(CO)C4CCc5c6c(c(O)c1c5C2C34C1=CNC(N)C=C1)C(=O)c1c(OC2OC(O)(C(O)O)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)cc(OC)c(CO)c1C6=O
InChIInChI=1S/C55H64N8O16/c1-59-52(58)62-31-14-24-13-26-4-3-23(20-64)30-7-6-28-38(44(24)54(26,30)27-5-8-34(56)61-18-27)41(31)46(69)43-39(28)45(68)40-29(21-65)32(77-2)16-33(42(40)47(43)70)78-50-48(71)49(72)53(75,55(76,79-50)51(73)74)17-25(22-11-12-60-35(57)15-22)19-63-36(66)9-10-37(63)67/h3-5,8-11,15-16,18,23-26,30-31,34,44,48-51,60-61,64-65,69,71-76H,6-7,12-14,17,19-21,56-57H2,1-2H3,(H3,58,59,62)
InChIKeyTZWNYSBARNKOCF-UHFFFAOYSA-N
MW1093.16 g/mol
LogP-2.13
Rot. Bonds13

About 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine

1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine (PubChem CID 163167427) has the molecular formula C55H64N8O16 and a molecular weight of 1093.16 g/mol. Its IUPAC name is 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine
PubChem CID163167427
Molecular FormulaC55H64N8O16
Molecular Weight1093.16 g/mol
Exact Mass1092.44
IUPAC Name1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine
SMILESC/N=C(\N)NC1CC2CC3C=CC(CO)C4CCc5c6c(c(O)c1c5C2C34C1=CNC(N)C=C1)C(=O)c1c(OC2OC(O)(C(O)O)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)cc(OC)c(CO)c1C6=O
InChIInChI=1S/C55H64N8O16/c1-59-52(58)62-31-14-24-13-26-4-3-23(20-64)30-7-6-28-38(44(24)54(26,30)27-5-8-34(56)61-18-27)41(31)46(69)43-39(28)45(68)40-29(21-65)32(77-2)16-33(42(40)47(43)70)78-50-48(71)49(72)53(75,55(76,79-50)51(73)74)17-25(22-11-12-60-35(57)15-22)19-63-36(66)9-10-37(63)67/h3-5,8-11,15-16,18,23-26,30-31,34,44,48-51,60-61,64-65,69,71-76H,6-7,12-14,17,19-21,56-57H2,1-2H3,(H3,58,59,62)
InChIKeyTZWNYSBARNKOCF-UHFFFAOYSA-N
XLogP-2.13
TPSA407.79 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.16
LogP ≤ 5-2.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163122168
1-[[8-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163123566
1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
CID 163144752
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163177407
1-[10-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163068497
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163155567
1-[(1R)-10-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-ethyl-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 162793786
1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163170345
1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163170344
1-[[8-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine
CID 163173871
1-[(1S)-12-hydroxy-7-(hydroxymethyl)-8-methoxy-6,11-dioxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163003816
1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
CID 163174307

Frequently Asked Questions

What is the IUPAC name of 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine?
The IUPAC name of 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine (CID 163167427) is 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine.
What is the SMILES notation for 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine?
The canonical SMILES for 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine is C/N=C(\N)NC1CC2CC3C=CC(CO)C4CCc5c6c(c(O)c1c5C2C34C1=CNC(N)C=C1)C(=O)c1c(OC2OC(O)(C(O)O)C(O)(CC(CN3C(=O)C=CC3=O)C3=CCNC(N)=C3)C(O)C2O)cc(OC)c(CO)c1C6=O.
What is the InChIKey of 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine?
The InChIKey is TZWNYSBARNKOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N8O16/c1-59-52(58)62-31-14-24-13-26-4-3-23(20-64)30-7-6-28-38(44(24)54(26,30)27-5-8-34(56)61-18-27)41(31)46(69)43-39(28)45(68)40-29(21-65)32(77-2)16-33(42(40)47(43)70)78-50-48(71)49(72)53(75,55(76,79-50)51(73)74)17-25(22-11-12-60-35(57)15-22)19-63-36(66)9-10-37(63)67/h3-5,8-11,15-16,18,23-26,30-31,34,44,48-51,60-61,64-65,69,71-76H,6-7,12-14,17,19-21,56-57H2,1-2H3,(H3,58,59,62).
What are the key properties of 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine?
1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine has a molecular weight of 1093.16 g/mol, XLogP of -2.13, 13 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[23-(2-amino-1,2-dihydropyridin-5-yl)-8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-6-(dihydroxymethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-12-hydroxy-5,21-bis(hydroxymethyl)-6-methoxy-3,10-dioxo-14-heptacyclo[20.3.2.02,11.04,9.013,25.016,24.018,23]heptacosa-1(25),2(11),4,6,8,12,19-heptaenyl]-2-methylguanidine is sourced from PubChem (CID 163167427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).