[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate

C30H45NO10 — CID 70661353

IUPAC[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](O[C@@H]2CO[C@@H](OCCCCCNC(=O)OCc3ccccc3)C(OC(C)=O)[C@H]2C)OC[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H45NO10/c1-19-16-36-29(26(20(19)2)39-22(4)32)41-25-18-37-28(27(21(25)3)40-23(5)33)35-15-11-7-10-14-31-30(34)38-17-24-12-8-6-9-13-24/h6,8-9,12-13,19-21,25-29H,7,10-11,14-18H2,1-5H3,(H,31,34)/t19-,20+,21+,25-,26?,27?,28-,29+/m1/s1
InChIKeyARDBRQYPZOXTNI-IXVVRMFISA-N
MW579.69 g/mol
LogP3.97
Rot. Bonds13

About [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate (PubChem CID 70661353) has the molecular formula C30H45NO10 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
PubChem CID70661353
Molecular FormulaC30H45NO10
Molecular Weight579.69 g/mol
Exact Mass579.30
IUPAC Name[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](O[C@@H]2CO[C@@H](OCCCCCNC(=O)OCc3ccccc3)C(OC(C)=O)[C@H]2C)OC[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H45NO10/c1-19-16-36-29(26(20(19)2)39-22(4)32)41-25-18-37-28(27(21(25)3)40-23(5)33)35-15-11-7-10-14-31-30(34)38-17-24-12-8-6-9-13-24/h6,8-9,12-13,19-21,25-29H,7,10-11,14-18H2,1-5H3,(H,31,34)/t19-,20+,21+,25-,26?,27?,28-,29+/m1/s1
InChIKeyARDBRQYPZOXTNI-IXVVRMFISA-N
XLogP3.97
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate (CID 70661353) is [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1[C@H](O[C@@H]2CO[C@@H](OCCCCCNC(=O)OCc3ccccc3)C(OC(C)=O)[C@H]2C)OC[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is ARDBRQYPZOXTNI-IXVVRMFISA-N. The full InChI is InChI=1S/C30H45NO10/c1-19-16-36-29(26(20(19)2)39-22(4)32)41-25-18-37-28(27(21(25)3)40-23(5)33)35-15-11-7-10-14-31-30(34)38-17-24-12-8-6-9-13-24/h6,8-9,12-13,19-21,25-29H,7,10-11,14-18H2,1-5H3,(H,31,34)/t19-,20+,21+,25-,26?,27?,28-,29+/m1/s1.
What are the key properties of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 579.69 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 70661353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).