[acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate

C43H71O41P5 — CID 139993738

IUPAC[acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate
SMILESCCCCO[C@@]1(OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H]1CCC
InChIInChI=1S/C43H71O41P5/c1-13-15-17-69-43(84-89(58,78-26-67-36(11)52)79-27-68-37(12)53)38(16-14-2)39(80-85(54,70-18-59-28(3)44)71-19-60-29(4)45)40(81-86(55,72-20-61-30(5)46)73-21-62-31(6)47)41(82-87(56,74-22-63-32(7)48)75-23-64-33(8)49)42(43)83-88(57,76-24-65-34(9)50)77-25-66-35(10)51/h38-42H,13-27H2,1-12H3/t38-,39+,40-,41?,42-,43-/m0/s1
InChIKeyIZWKVIILLKCBDZ-GVBQNKCMSA-N
MW1398.87 g/mol
LogP5.40
Rot. Bonds46

About [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate

[acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate (PubChem CID 139993738) has the molecular formula C43H71O41P5 and a molecular weight of 1398.87 g/mol. Its IUPAC name is [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate
PubChem CID139993738
Molecular FormulaC43H71O41P5
Molecular Weight1398.87 g/mol
Exact Mass1398.22
IUPAC Name[acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate
SMILESCCCCO[C@@]1(OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H]1CCC
InChIInChI=1S/C43H71O41P5/c1-13-15-17-69-43(84-89(58,78-26-67-36(11)52)79-27-68-37(12)53)38(16-14-2)39(80-85(54,70-18-59-28(3)44)71-19-60-29(4)45)40(81-86(55,72-20-61-30(5)46)73-21-62-31(6)47)41(82-87(56,74-22-63-32(7)48)75-23-64-33(8)49)42(43)83-88(57,76-24-65-34(9)50)77-25-66-35(10)51/h38-42H,13-27H2,1-12H3/t38-,39+,40-,41?,42-,43-/m0/s1
InChIKeyIZWKVIILLKCBDZ-GVBQNKCMSA-N
XLogP5.40
TPSA496.03 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds46
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.87
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate?
The IUPAC name of [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate (CID 139993738) is [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate.
What is the SMILES notation for [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate?
The canonical SMILES for [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate is CCCCO[C@@]1(OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H]1CCC.
What is the InChIKey of [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate?
The InChIKey is IZWKVIILLKCBDZ-GVBQNKCMSA-N. The full InChI is InChI=1S/C43H71O41P5/c1-13-15-17-69-43(84-89(58,78-26-67-36(11)52)79-27-68-37(12)53)38(16-14-2)39(80-85(54,70-18-59-28(3)44)71-19-60-29(4)45)40(81-86(55,72-20-61-30(5)46)73-21-62-31(6)47)41(82-87(56,74-22-63-32(7)48)75-23-64-33(8)49)42(43)83-88(57,76-24-65-34(9)50)77-25-66-35(10)51/h38-42H,13-27H2,1-12H3/t38-,39+,40-,41?,42-,43-/m0/s1.
What are the key properties of [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate?
[acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate has a molecular weight of 1398.87 g/mol, XLogP of 5.40, 46 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxymethoxy-[(1R,2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-3-butoxy-2-propylcyclohexyl]oxyphosphoryl]oxymethyl acetate is sourced from PubChem (CID 139993738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).