[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate

C33H35N3O12 — CID 146297623

IUPAC[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate
SMILESCNCCn1c(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C33H35N3O12/c1-15-29(45-16(2)37)30(46-17(3)38)31(47-18(4)39)33(44-15)48-27-10-20-19(9-24(27)41-6)22-13-35-23-12-26-25(42-14-43-26)11-21(23)28(22)36(32(20)40)8-7-34-5/h9-13,15,29-31,33-34H,7-8,14H2,1-6H3/t15-,29+,30+,31-,33-/m0/s1
InChIKeyNTOIDNAOZWZQEN-ISLAAGHOSA-N
MW665.65 g/mol
LogP2.58
Rot. Bonds9

About [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 146297623) has the molecular formula C33H35N3O12 and a molecular weight of 665.65 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate
PubChem CID146297623
Molecular FormulaC33H35N3O12
Molecular Weight665.65 g/mol
Exact Mass665.22
IUPAC Name[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate
SMILESCNCCn1c(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
InChIInChI=1S/C33H35N3O12/c1-15-29(45-16(2)37)30(46-17(3)38)31(47-18(4)39)33(44-15)48-27-10-20-19(9-24(27)41-6)22-13-35-23-12-26-25(42-14-43-26)11-21(23)28(22)36(32(20)40)8-7-34-5/h9-13,15,29-31,33-34H,7-8,14H2,1-6H3/t15-,29+,30+,31-,33-/m0/s1
InChIKeyNTOIDNAOZWZQEN-ISLAAGHOSA-N
XLogP2.58
TPSA171.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.65
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate (CID 146297623) is [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate is CNCCn1c(=O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate?
The InChIKey is NTOIDNAOZWZQEN-ISLAAGHOSA-N. The full InChI is InChI=1S/C33H35N3O12/c1-15-29(45-16(2)37)30(46-17(3)38)31(47-18(4)39)33(44-15)48-27-10-20-19(9-24(27)41-6)22-13-35-23-12-26-25(42-14-43-26)11-21(23)28(22)36(32(20)40)8-7-34-5/h9-13,15,29-31,33-34H,7-8,14H2,1-6H3/t15-,29+,30+,31-,33-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 665.65 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[[16-methoxy-21-[2-(methylamino)ethyl]-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 146297623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).