methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate

C61H54Cl4N8O17 — CID 44550518

IUPACmethyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccc(c([N+](=O)[O-])c2)Oc2cc3cc(c2O)-c2ccc4c(cn(C(C)=O)c4c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C)c1ccc(O)cc1
InChIInChI=1S/C61H54Cl4N8O17/c1-26(74)72-25-33-22-41(66-60(85)90-61(2,3)4)54(79)67-48(31-18-37(62)52(77)38(63)19-31)56(81)68-47-30-17-36(29-10-13-35(33)42(72)23-29)51(76)46(24-30)89-45-14-7-27(15-43(45)73(86)87)16-44(55(80)70-50(59(84)88-6)28-8-11-34(75)12-9-28)71(5)58(83)49(69-57(47)82)32-20-39(64)53(78)40(65)21-32/h7-15,17-21,23-25,41,44,47-50,75-78H,16,22H2,1-6H3,(H,66,85)(H,67,79)(H,68,81)(H,69,82)(H,70,80)/t41-,44-,47+,48-,49+,50-/m0/s1
InChIKeyKGUXWAKGLBKIKO-PQUXMXIKSA-N
MW1312.95 g/mol
LogP8.84
Rot. Bonds8

About methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate

methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate (PubChem CID 44550518) has the molecular formula C61H54Cl4N8O17 and a molecular weight of 1312.95 g/mol. Its IUPAC name is methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate
PubChem CID44550518
Molecular FormulaC61H54Cl4N8O17
Molecular Weight1312.95 g/mol
Exact Mass1310.24
IUPAC Namemethyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccc(c([N+](=O)[O-])c2)Oc2cc3cc(c2O)-c2ccc4c(cn(C(C)=O)c4c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C)c1ccc(O)cc1
InChIInChI=1S/C61H54Cl4N8O17/c1-26(74)72-25-33-22-41(66-60(85)90-61(2,3)4)54(79)67-48(31-18-37(62)52(77)38(63)19-31)56(81)68-47-30-17-36(29-10-13-35(33)42(72)23-29)51(76)46(24-30)89-45-14-7-27(15-43(45)73(86)87)16-44(55(80)70-50(59(84)88-6)28-8-11-34(75)12-9-28)71(5)58(83)49(69-57(47)82)32-20-39(64)53(78)40(65)21-32/h7-15,17-21,23-25,41,44,47-50,75-78H,16,22H2,1-6H3,(H,66,85)(H,67,79)(H,68,81)(H,69,82)(H,70,80)/t41-,44-,47+,48-,49+,50-/m0/s1
InChIKeyKGUXWAKGLBKIKO-PQUXMXIKSA-N
XLogP8.84
TPSA356.63 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.95
LogP ≤ 58.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate?
The IUPAC name of methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate (CID 44550518) is methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate?
The canonical SMILES for methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate is COC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccc(c([N+](=O)[O-])c2)Oc2cc3cc(c2O)-c2ccc4c(cn(C(C)=O)c4c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@H]3C(=O)N[C@H](c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C)c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate?
The InChIKey is KGUXWAKGLBKIKO-PQUXMXIKSA-N. The full InChI is InChI=1S/C61H54Cl4N8O17/c1-26(74)72-25-33-22-41(66-60(85)90-61(2,3)4)54(79)67-48(31-18-37(62)52(77)38(63)19-31)56(81)68-47-30-17-36(29-10-13-35(33)42(72)23-29)51(76)46(24-30)89-45-14-7-27(15-43(45)73(86)87)16-44(55(80)70-50(59(84)88-6)28-8-11-34(75)12-9-28)71(5)58(83)49(69-57(47)82)32-20-39(64)53(78)40(65)21-32/h7-15,17-21,23-25,41,44,47-50,75-78H,16,22H2,1-6H3,(H,66,85)(H,67,79)(H,68,81)(H,69,82)(H,70,80)/t41-,44-,47+,48-,49+,50-/m0/s1.
What are the key properties of methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate?
methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate has a molecular weight of 1312.95 g/mol, XLogP of 8.84, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(17R,20R,23R,26R,29S)-13-acetyl-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-28-methyl-17-[(2-methylpropan-2-yl)oxycarbonylamino]-33-nitro-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 44550518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).