methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate

C45H47BrN4O20 — CID 168899994

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)NCC34OC5c6c(C)cc7c(OC)c8c(c(O)c7c6O[C@](OC)(C5O3)[C@@]4(O)CBr)C(=O)CCC8)cc2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H47BrN4O20/c1-18-13-24-30(31(55)29-23(32(24)59-5)9-8-10-26(29)54)33-28(18)34-39-45(61-7,69-33)43(58,16-46)44(68-34,70-39)17-48-42(57)62-15-22-11-12-27(25(14-22)49-50-47)66-41-38(65-21(4)53)36(64-20(3)52)35(63-19(2)51)37(67-41)40(56)60-6/h11-14,34-39,41,55,58H,8-10,15-17H2,1-7H3,(H,48,57)/t34?,35-,36-,37-,38+,39?,41+,43+,44?,45+/m0/s1
InChIKeyGCOGYUAEWZPDTF-REXOOOAFSA-N
MW1043.78 g/mol
LogP4.35
Rot. Bonds14

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 168899994) has the molecular formula C45H47BrN4O20 and a molecular weight of 1043.78 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID168899994
Molecular FormulaC45H47BrN4O20
Molecular Weight1043.78 g/mol
Exact Mass1042.20
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)NCC34OC5c6c(C)cc7c(OC)c8c(c(O)c7c6O[C@](OC)(C5O3)[C@@]4(O)CBr)C(=O)CCC8)cc2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H47BrN4O20/c1-18-13-24-30(31(55)29-23(32(24)59-5)9-8-10-26(29)54)33-28(18)34-39-45(61-7,69-33)43(58,16-46)44(68-34,70-39)17-48-42(57)62-15-22-11-12-27(25(14-22)49-50-47)66-41-38(65-21(4)53)36(64-20(3)52)35(63-19(2)51)37(67-41)40(56)60-6/h11-14,34-39,41,55,58H,8-10,15-17H2,1-7H3,(H,48,57)/t34?,35-,36-,37-,38+,39?,41+,43+,44?,45+/m0/s1
InChIKeyGCOGYUAEWZPDTF-REXOOOAFSA-N
XLogP4.35
TPSA314.43 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.78
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate (CID 168899994) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)NCC34OC5c6c(C)cc7c(OC)c8c(c(O)c7c6O[C@](OC)(C5O3)[C@@]4(O)CBr)C(=O)CCC8)cc2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is GCOGYUAEWZPDTF-REXOOOAFSA-N. The full InChI is InChI=1S/C45H47BrN4O20/c1-18-13-24-30(31(55)29-23(32(24)59-5)9-8-10-26(29)54)33-28(18)34-39-45(61-7,69-33)43(58,16-46)44(68-34,70-39)17-48-42(57)62-15-22-11-12-27(25(14-22)49-50-47)66-41-38(65-21(4)53)36(64-20(3)52)35(63-19(2)51)37(67-41)40(56)60-6/h11-14,34-39,41,55,58H,8-10,15-17H2,1-7H3,(H,48,57)/t34?,35-,36-,37-,38+,39?,41+,43+,44?,45+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 1043.78 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-azido-4-[[(17R,18R)-18-(bromomethyl)-13,18-dihydroxy-6,17-dimethoxy-3-methyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-19-yl]methylcarbamoyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 168899994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).