[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate

C41H36N4O12 — CID 12047554

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2c3ncccc3c3c4c(c5c6ccccc6[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/C41H36N4O12/c1-20(46)53-18-28-35(54-21(2)47)36(55-22(3)48)37(56-23(4)49)41(57-28)45-34-30(26-14-10-16-42-38(26)45)32-31(29-25-13-8-9-15-27(25)43-33(29)34)39(50)44(40(32)51)19-52-17-24-11-6-5-7-12-24/h5-16,28,35-37,41,43H,17-19H2,1-4H3/t28-,35-,36+,37-,41+/m1/s1
InChIKeyMJIWQSHDRGEDGK-CYIMHZCFSA-N
MW776.76 g/mol
LogP4.85
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate (PubChem CID 12047554) has the molecular formula C41H36N4O12 and a molecular weight of 776.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate
PubChem CID12047554
Molecular FormulaC41H36N4O12
Molecular Weight776.76 g/mol
Exact Mass776.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2c3ncccc3c3c4c(c5c6ccccc6[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/C41H36N4O12/c1-20(46)53-18-28-35(54-21(2)47)36(55-22(3)48)37(56-23(4)49)41(57-28)45-34-30(26-14-10-16-42-38(26)45)32-31(29-25-13-8-9-15-27(25)43-33(29)34)39(50)44(40(32)51)19-52-17-24-11-6-5-7-12-24/h5-16,28,35-37,41,43H,17-19H2,1-4H3/t28-,35-,36+,37-,41+/m1/s1
InChIKeyMJIWQSHDRGEDGK-CYIMHZCFSA-N
XLogP4.85
TPSA194.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-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,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate (CID 12047554) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](n2c3ncccc3c3c4c(c5c6ccccc6[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,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate?
The InChIKey is MJIWQSHDRGEDGK-CYIMHZCFSA-N. The full InChI is InChI=1S/C41H36N4O12/c1-20(46)53-18-28-35(54-21(2)47)36(55-22(3)48)37(56-23(4)49)41(57-28)45-34-30(26-14-10-16-42-38(26)45)32-31(29-25-13-8-9-15-27(25)43-33(29)34)39(50)44(40(32)51)19-52-17-24-11-6-5-7-12-24/h5-16,28,35-37,41,43H,17-19H2,1-4H3/t28-,35-,36+,37-,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 776.76 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[12,14-dioxo-13-(phenylmethoxymethyl)-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 12047554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).