[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate

C31H38N2O15 — CID 100960887

IUPAC[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate
SMILESCCO[C@@H]1C[C@H](C(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2O1
InChIInChI=1S/C31H38N2O15/c1-7-41-23-13-21(25-24-28(48-33(25)47-23)31(40)32(30(24)39)20-11-9-8-10-12-20)26(44-17(4)36)29(46-19(6)38)27(45-18(5)37)22(43-16(3)35)14-42-15(2)34/h8-12,21-29H,7,13-14H2,1-6H3/t21-,22+,23-,24-,25-,26?,27-,28+,29+/m0/s1
InChIKeyHIWIZQWWPSFVHW-PPLRMAQJSA-N
MW678.64 g/mol
LogP0.76
Rot. Bonds13

About [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate

[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate (PubChem CID 100960887) has the molecular formula C31H38N2O15 and a molecular weight of 678.64 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate
PubChem CID100960887
Molecular FormulaC31H38N2O15
Molecular Weight678.64 g/mol
Exact Mass678.23
IUPAC Name[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate
SMILESCCO[C@@H]1C[C@H](C(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2O1
InChIInChI=1S/C31H38N2O15/c1-7-41-23-13-21(25-24-28(48-33(25)47-23)31(40)32(30(24)39)20-11-9-8-10-12-20)26(44-17(4)36)29(46-19(6)38)27(45-18(5)37)22(43-16(3)35)14-42-15(2)34/h8-12,21-29H,7,13-14H2,1-6H3/t21-,22+,23-,24-,25-,26?,27-,28+,29+/m0/s1
InChIKeyHIWIZQWWPSFVHW-PPLRMAQJSA-N
XLogP0.76
TPSA199.81 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate (CID 100960887) is [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate is CCO[C@@H]1C[C@H](C(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2O1.
What is the InChIKey of [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate?
The InChIKey is HIWIZQWWPSFVHW-PPLRMAQJSA-N. The full InChI is InChI=1S/C31H38N2O15/c1-7-41-23-13-21(25-24-28(48-33(25)47-23)31(40)32(30(24)39)20-11-9-8-10-12-20)26(44-17(4)36)29(46-19(6)38)27(45-18(5)37)22(43-16(3)35)14-42-15(2)34/h8-12,21-29H,7,13-14H2,1-6H3/t21-,22+,23-,24-,25-,26?,27-,28+,29+/m0/s1.
What are the key properties of [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate?
[(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate has a molecular weight of 678.64 g/mol, XLogP of 0.76, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4,5-tetraacetyloxy-5-[(1S,2S,6R,10S,12S)-10-ethoxy-3,5-dioxo-4-phenyl-7,9-dioxa-4,8-diazatricyclo[6.4.0.02,6]dodecan-12-yl]pentyl] acetate is sourced from PubChem (CID 100960887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).