(3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid

C49H62N4O17 — CID 162839297

IUPAC(3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
SMILESCOc1c(O)c(OCCc2ccccc2)c(O)c2c1CC[C@@]1(O[C@H]3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4C[C@@H](C#CC[C@@](O)([C@H]3O)[C@@H]1O)[C@H]([C@H](O)C(C)C)[C@@H](C)N5)[C@H](O)OC2=O
InChIInChI=1S/C49H62N4O17/c1-24(2)35(55)32-25(3)53-34-29-21-27(32)13-10-16-48(64)41(58)44(68-38(29)31(22-30(34)42(59)60)67-23-52-47(50)51-18-8-9-19-54)70-49(45(48)62)17-14-28-33(43(61)69-46(49)63)36(56)40(37(57)39(28)65-4)66-20-15-26-11-6-5-7-12-26/h5-7,11-12,22,24-25,27,32,35,41,44-46,53-58,62-64H,8-9,14-21,23H2,1-4H3,(H,59,60)(H3,50,51,52)/t25-,27-,32-,35-,41+,44-,45+,46-,48-,49+/m1/s1
InChIKeyQGRAXUZJTZOQHD-FUHOBQARSA-N
MW979.05 g/mol
LogP1.50
Rot. Bonds15

About (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid

(3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid (PubChem CID 162839297) has the molecular formula C49H62N4O17 and a molecular weight of 979.05 g/mol. Its IUPAC name is (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid.

Molecular Properties

Compound Name(3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
PubChem CID162839297
Molecular FormulaC49H62N4O17
Molecular Weight979.05 g/mol
Exact Mass978.41
IUPAC Name(3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
SMILESCOc1c(O)c(OCCc2ccccc2)c(O)c2c1CC[C@@]1(O[C@H]3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4C[C@@H](C#CC[C@@](O)([C@H]3O)[C@@H]1O)[C@H]([C@H](O)C(C)C)[C@@H](C)N5)[C@H](O)OC2=O
InChIInChI=1S/C49H62N4O17/c1-24(2)35(55)32-25(3)53-34-29-21-27(32)13-10-16-48(64)41(58)44(68-38(29)31(22-30(34)42(59)60)67-23-52-47(50)51-18-8-9-19-54)70-49(45(48)62)17-14-28-33(43(61)69-46(49)63)36(56)40(37(57)39(28)65-4)66-20-15-26-11-6-5-7-12-26/h5-7,11-12,22,24-25,27,32,35,41,44-46,53-58,62-64H,8-9,14-21,23H2,1-4H3,(H,59,60)(H3,50,51,52)/t25-,27-,32-,35-,41+,44-,45+,46-,48-,49+/m1/s1
InChIKeyQGRAXUZJTZOQHD-FUHOBQARSA-N
XLogP1.50
TPSA334.03 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.05
LogP ≤ 51.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid with MolForge

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Related Compounds

18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
CID 163091211
18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-5-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-6,7,21-trihydroxy-12-(1-hydroxy-2-methylpropyl)-13-methyl-2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-16-carboxylic acid
CID 162838536
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-2-(ethylamino)-4-[(2'R,3'R,4R,4'S,5'S)-3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
CID 163102502
2-(ethylamino)-4-[3,3',4',5',8,10-hexahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 162828302
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid
CID 162966168
2-(1-hydroxypropan-2-ylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3',4',5',8,10-pentahydroxy-7-methoxy-1-oxo-9-(2-phenylethoxy)spiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxybenzoic acid
CID 162824429
(2R,3S)-6-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-7-[[(N'-methylcarbamimidoyl)amino]methoxy]-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acid
CID 162860479
4-[(2'S,3'R,4R,4'S,5'S)-9-[2-(3-ethylphenyl)ethoxy]-3',4',5',8-tetrahydroxy-7-methoxy-1-oxospiro[5,6-dihydro-3H-2-benzoxocine-4,6'-oxane]-2'-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163084785
4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
CID 162902305
3-hydroxy-5,6-dimethoxy-7-(2-phenylethoxy)-3,4-dihydroisochromen-1-one
CID 166045018
2-(ethylamino)-4-[(2S,3R,4S,5S,6R)-6-[(S)-[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163087982
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one
CID 163180128

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
The IUPAC name of (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid (CID 162839297) is (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid.
What is the SMILES notation for (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
The canonical SMILES for (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid is COc1c(O)c(OCCc2ccccc2)c(O)c2c1CC[C@@]1(O[C@H]3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4C[C@@H](C#CC[C@@](O)([C@H]3O)[C@@H]1O)[C@H]([C@H](O)C(C)C)[C@@H](C)N5)[C@H](O)OC2=O.
What is the InChIKey of (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
The InChIKey is QGRAXUZJTZOQHD-FUHOBQARSA-N. The full InChI is InChI=1S/C49H62N4O17/c1-24(2)35(55)32-25(3)53-34-29-21-27(32)13-10-16-48(64)41(58)44(68-38(29)31(22-30(34)42(59)60)67-23-52-47(50)51-18-8-9-19-54)70-49(45(48)62)17-14-28-33(43(61)69-46(49)63)36(56)40(37(57)39(28)65-4)66-20-15-26-11-6-5-7-12-26/h5-7,11-12,22,24-25,27,32,35,41,44-46,53-58,62-64H,8-9,14-21,23H2,1-4H3,(H,59,60)(H3,50,51,52)/t25-,27-,32-,35-,41+,44-,45+,46-,48-,49+/m1/s1.
What are the key properties of (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
(3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid has a molecular weight of 979.05 g/mol, XLogP of 1.50, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,5S,6S,7S,11R,12S,13R,21R)-18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-3',6,7,8',10',21-hexahydroxy-12-[(1R)-1-hydroxy-2-methylpropyl]-7'-methoxy-13-methyl-1'-oxo-9'-(2-phenylethoxy)spiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid is sourced from PubChem (CID 162839297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).