[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

C67H98O12 — CID 10887666

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C67H98O12/c1-47(2)30-23-21-19-17-16-18-20-22-24-39-61(73)74-46-59-62(75-54(9)68)63(76-55(10)69)64(77-56(11)70)65(78-59)79-67(14,15)60(72)43-41-52(7)38-29-36-50(5)35-27-33-48(3)31-25-26-32-49(4)34-28-37-51(6)40-42-57-53(8)58(71)44-45-66(57,12)13/h25-29,31-38,40-43,47,59-60,62-65,72H,16-24,30,39,44-46H2,1-15H3/b26-25+,33-27+,34-28+,36-29+,42-40+,43-41+,48-31+,49-32+,50-35+,51-37+,52-38+/t59-,60+,62-,63+,64-,65+/m1/s1
InChIKeyHMWDMUMEQCUNKS-SMLQIYJXSA-N
MW1095.51 g/mol
LogP14.93
Rot. Bonds32

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate (PubChem CID 10887666) has the molecular formula C67H98O12 and a molecular weight of 1095.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
PubChem CID10887666
Molecular FormulaC67H98O12
Molecular Weight1095.51 g/mol
Exact Mass1094.71
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C67H98O12/c1-47(2)30-23-21-19-17-16-18-20-22-24-39-61(73)74-46-59-62(75-54(9)68)63(76-55(10)69)64(77-56(11)70)65(78-59)79-67(14,15)60(72)43-41-52(7)38-29-36-50(5)35-27-33-48(3)31-25-26-32-49(4)34-28-37-51(6)40-42-57-53(8)58(71)44-45-66(57,12)13/h25-29,31-38,40-43,47,59-60,62-65,72H,16-24,30,39,44-46H2,1-15H3/b26-25+,33-27+,34-28+,36-29+,42-40+,43-41+,48-31+,49-32+,50-35+,51-37+,52-38+/t59-,60+,62-,63+,64-,65+/m1/s1
InChIKeyHMWDMUMEQCUNKS-SMLQIYJXSA-N
XLogP14.93
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.51
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate (CID 10887666) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
The InChIKey is HMWDMUMEQCUNKS-SMLQIYJXSA-N. The full InChI is InChI=1S/C67H98O12/c1-47(2)30-23-21-19-17-16-18-20-22-24-39-61(73)74-46-59-62(75-54(9)68)63(76-55(10)69)64(77-56(11)70)65(78-59)79-67(14,15)60(72)43-41-52(7)38-29-36-50(5)35-27-33-48(3)31-25-26-32-49(4)34-28-37-51(6)40-42-57-53(8)58(71)44-45-66(57,12)13/h25-29,31-38,40-43,47,59-60,62-65,72H,16-24,30,39,44-46H2,1-15H3/b26-25+,33-27+,34-28+,36-29+,42-40+,43-41+,48-31+,49-32+,50-35+,51-37+,52-38+/t59-,60+,62-,63+,64-,65+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate has a molecular weight of 1095.51 g/mol, XLogP of 14.93, 32 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate is sourced from PubChem (CID 10887666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).