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

C34H53NO10 — CID 70661357

IUPAC[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](OCCCCCNC(=O)OCc3ccccc3)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C34H53NO10/c1-8-27-21(3)22(4)30(41-24(6)36)33(43-27)45-29-23(5)31(42-25(7)37)32(44-28(29)9-2)39-19-15-11-14-18-35-34(38)40-20-26-16-12-10-13-17-26/h10,12-13,16-17,21-23,27-33H,8-9,11,14-15,18-20H2,1-7H3,(H,35,38)/t21-,22-,23-,27?,28?,29-,30?,31?,32+,33-/m0/s1
InChIKeyRHADDRQCUOGTJK-YZROQSOPSA-N
MW635.80 g/mol
LogP5.53
Rot. Bonds15

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

[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 70661357) has the molecular formula C34H53NO10 and a molecular weight of 635.80 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID70661357
Molecular FormulaC34H53NO10
Molecular Weight635.80 g/mol
Exact Mass635.37
IUPAC Name[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](OCCCCCNC(=O)OCc3ccccc3)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C34H53NO10/c1-8-27-21(3)22(4)30(41-24(6)36)33(43-27)45-29-23(5)31(42-25(7)37)32(44-28(29)9-2)39-19-15-11-14-18-35-34(38)40-20-26-16-12-10-13-17-26/h10,12-13,16-17,21-23,27-33H,8-9,11,14-15,18-20H2,1-7H3,(H,35,38)/t21-,22-,23-,27?,28?,29-,30?,31?,32+,33-/m0/s1
InChIKeyRHADDRQCUOGTJK-YZROQSOPSA-N
XLogP5.53
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 55.53
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 70661357) is [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](OCCCCCNC(=O)OCc3ccccc3)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is RHADDRQCUOGTJK-YZROQSOPSA-N. The full InChI is InChI=1S/C34H53NO10/c1-8-27-21(3)22(4)30(41-24(6)36)33(43-27)45-29-23(5)31(42-25(7)37)32(44-28(29)9-2)39-19-15-11-14-18-35-34(38)40-20-26-16-12-10-13-17-26/h10,12-13,16-17,21-23,27-33H,8-9,11,14-15,18-20H2,1-7H3,(H,35,38)/t21-,22-,23-,27?,28?,29-,30?,31?,32+,33-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2S,4S,5S)-2-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 635.80 g/mol, XLogP of 5.53, 15 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-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 70661357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).