(1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

C57H98O14 — CID 15974360

IUPAC(1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILESCC(C)CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@H](COC(=O)[C@H](C)[C@H](CCCCCCCCCCCCC(C)C)O[C@@H]3O[C@H](COC(=O)[C@@H]1C)[C@@H](OCc1ccccc1)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C57H98O14/c1-39(2)30-24-19-15-11-7-9-13-17-21-28-34-44-42(6)55(64)67-38-47-53(65-36-43-32-26-23-27-33-43)50(60)52(62)57(71-47)69-45(35-29-22-18-14-10-8-12-16-20-25-31-40(3)4)41(5)54(63)66-37-46-48(58)49(59)51(61)56(68-44)70-46/h23,26-27,32-33,39-42,44-53,56-62H,7-22,24-25,28-31,34-38H2,1-6H3/t41-,42-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,56-,57-/m1/s1
InChIKeyRZMVNBXNLKIWRG-WPHBQRPISA-N
MW1007.40 g/mol
LogP9.64
Rot. Bonds29

About (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

(1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (PubChem CID 15974360) has the molecular formula C57H98O14 and a molecular weight of 1007.40 g/mol. Its IUPAC name is (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.

Molecular Properties

Compound Name(1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
PubChem CID15974360
Molecular FormulaC57H98O14
Molecular Weight1007.40 g/mol
Exact Mass1006.70
IUPAC Name(1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILESCC(C)CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@H](COC(=O)[C@H](C)[C@H](CCCCCCCCCCCCC(C)C)O[C@@H]3O[C@H](COC(=O)[C@@H]1C)[C@@H](OCc1ccccc1)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C57H98O14/c1-39(2)30-24-19-15-11-7-9-13-17-21-28-34-44-42(6)55(64)67-38-47-53(65-36-43-32-26-23-27-33-43)50(60)52(62)57(71-47)69-45(35-29-22-18-14-10-8-12-16-20-25-31-40(3)4)41(5)54(63)66-37-46-48(58)49(59)51(61)56(68-44)70-46/h23,26-27,32-33,39-42,44-53,56-62H,7-22,24-25,28-31,34-38H2,1-6H3/t41-,42-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,56-,57-/m1/s1
InChIKeyRZMVNBXNLKIWRG-WPHBQRPISA-N
XLogP9.64
TPSA199.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.40
LogP ≤ 59.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The IUPAC name of (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (CID 15974360) is (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.
What is the SMILES notation for (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The canonical SMILES for (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is CC(C)CCCCCCCCCCCC[C@@H]1O[C@@H]2O[C@H](COC(=O)[C@H](C)[C@H](CCCCCCCCCCCCC(C)C)O[C@@H]3O[C@H](COC(=O)[C@@H]1C)[C@@H](OCc1ccccc1)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The InChIKey is RZMVNBXNLKIWRG-WPHBQRPISA-N. The full InChI is InChI=1S/C57H98O14/c1-39(2)30-24-19-15-11-7-9-13-17-21-28-34-44-42(6)55(64)67-38-47-53(65-36-43-32-26-23-27-33-43)50(60)52(62)57(71-47)69-45(35-29-22-18-14-10-8-12-16-20-25-31-40(3)4)41(5)54(63)66-37-46-48(58)49(59)51(61)56(68-44)70-46/h23,26-27,32-33,39-42,44-53,56-62H,7-22,24-25,28-31,34-38H2,1-6H3/t41-,42-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53-,56-,57-/m1/s1.
What are the key properties of (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
(1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione has a molecular weight of 1007.40 g/mol, XLogP of 9.64, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,8R,9S,10S,11R,12R,14S,15R,19R,20S,21R,22R)-9,10,11,21,22-pentahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-20-phenylmethoxy-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is sourced from PubChem (CID 15974360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).