[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate

C40H35N5O12 — CID 90891804

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2c3ncccc3c3c4c(c5c6cccnc6[nH]c5c32)C(=O)N(COCc2ccccc2)C4=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H35N5O12/c1-19(46)53-17-26-33(54-20(2)47)34(55-21(3)48)35(56-22(4)49)40(57-26)45-32-28(25-13-9-15-42-37(25)45)30-29(27-24-12-8-14-41-36(24)43-31(27)32)38(50)44(39(30)51)18-52-16-23-10-6-5-7-11-23/h5-15,26,33-35,40H,16-18H2,1-4H3,(H,41,43)/t26-,33-,34+,35-,40?/m1/s1
InChIKeyARDOHVVMIYDCOP-DEFUFZNWSA-N
MW777.74 g/mol
LogP4.24
Rot. Bonds10

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate (PubChem CID 90891804) has the molecular formula C40H35N5O12 and a molecular weight of 777.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate
PubChem CID90891804
Molecular FormulaC40H35N5O12
Molecular Weight777.74 g/mol
Exact Mass777.23
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2c3ncccc3c3c4c(c5c6cccnc6[nH]c5c32)C(=O)N(COCc2ccccc2)C4=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C40H35N5O12/c1-19(46)53-17-26-33(54-20(2)47)34(55-21(3)48)35(56-22(4)49)40(57-26)45-32-28(25-13-9-15-42-37(25)45)30-29(27-24-12-8-14-41-36(24)43-31(27)32)38(50)44(39(30)51)18-52-16-23-10-6-5-7-11-23/h5-15,26,33-35,40H,16-18H2,1-4H3,(H,41,43)/t26-,33-,34+,35-,40?/m1/s1
InChIKeyARDOHVVMIYDCOP-DEFUFZNWSA-N
XLogP4.24
TPSA207.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate (CID 90891804) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(n2c3ncccc3c3c4c(c5c6cccnc6[nH]c5c32)C(=O)N(COCc2ccccc2)C4=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate?
The InChIKey is ARDOHVVMIYDCOP-DEFUFZNWSA-N. The full InChI is InChI=1S/C40H35N5O12/c1-19(46)53-17-26-33(54-20(2)47)34(55-21(3)48)35(56-22(4)49)40(57-26)45-32-28(25-13-9-15-42-37(25)45)30-29(27-24-12-8-14-41-36(24)43-31(27)32)38(50)44(39(30)51)18-52-16-23-10-6-5-7-11-23/h5-15,26,33-35,40H,16-18H2,1-4H3,(H,41,43)/t26-,33-,34+,35-,40?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 777.74 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90891804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).