[2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate

C47H57ClN2O14S — CID 129242392

IUPAC[2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate
SMILESCC(=O)OC1OC(C(=O)N(CCCCCSc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CCOCCO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C47H57ClN2O14S/c1-29(52)59-41-42(60-30(2)53)44(61-31(3)54)46(62-32(4)55)64-43(41)45(56)50(21-23-57-24-22-51)20-8-5-9-25-65-35-14-15-39(48)33(26-35)28-58-47(17-18-47)38-27-49-19-16-36(38)37-10-6-7-11-40(37)63-34-12-13-34/h6-7,10-11,14-16,19,26-27,34,41-44,46,51H,5,8-9,12-13,17-18,20-25,28H2,1-4H3
InChIKeyWPYBZFIKCLKPTP-UHFFFAOYSA-N
MW941.49 g/mol
LogP6.33
Rot. Bonds24

About [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate

[2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate (PubChem CID 129242392) has the molecular formula C47H57ClN2O14S and a molecular weight of 941.49 g/mol. Its IUPAC name is [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate
PubChem CID129242392
Molecular FormulaC47H57ClN2O14S
Molecular Weight941.49 g/mol
Exact Mass940.32
IUPAC Name[2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate
SMILESCC(=O)OC1OC(C(=O)N(CCCCCSc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CCOCCO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C47H57ClN2O14S/c1-29(52)59-41-42(60-30(2)53)44(61-31(3)54)46(62-32(4)55)64-43(41)45(56)50(21-23-57-24-22-51)20-8-5-9-25-65-35-14-15-39(48)33(26-35)28-58-47(17-18-47)38-27-49-19-16-36(38)37-10-6-7-11-40(37)63-34-12-13-34/h6-7,10-11,14-16,19,26-27,34,41-44,46,51H,5,8-9,12-13,17-18,20-25,28H2,1-4H3
InChIKeyWPYBZFIKCLKPTP-UHFFFAOYSA-N
XLogP6.33
TPSA195.55 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate?
The IUPAC name of [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate (CID 129242392) is [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate.
What is the SMILES notation for [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate?
The canonical SMILES for [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate is CC(=O)OC1OC(C(=O)N(CCCCCSc2ccc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c2)CCOCCO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate?
The InChIKey is WPYBZFIKCLKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN2O14S/c1-29(52)59-41-42(60-30(2)53)44(61-31(3)54)46(62-32(4)55)64-43(41)45(56)50(21-23-57-24-22-51)20-8-5-9-25-65-35-14-15-39(48)33(26-35)28-58-47(17-18-47)38-27-49-19-16-36(38)37-10-6-7-11-40(37)63-34-12-13-34/h6-7,10-11,14-16,19,26-27,34,41-44,46,51H,5,8-9,12-13,17-18,20-25,28H2,1-4H3.
What are the key properties of [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate?
[2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate has a molecular weight of 941.49 g/mol, XLogP of 6.33, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-triacetyloxy-6-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl-[2-(2-hydroxyethoxy)ethyl]carbamoyl]oxan-4-yl] acetate is sourced from PubChem (CID 129242392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).