[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-acetyloxy-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

C69H100O13 — CID 11768361

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-acetyloxy-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](/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)OC(C)=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C69H100O13/c1-48(2)31-24-22-20-18-17-19-21-23-25-40-63(75)76-47-61-64(78-56(10)71)65(79-57(11)72)66(80-58(12)73)67(81-61)82-69(15,16)62(77-55(9)70)44-42-53(7)39-30-37-51(5)36-28-34-49(3)32-26-27-33-50(4)35-29-38-52(6)41-43-59-54(8)60(74)45-46-68(59,13)14/h26-30,32-39,41-44,48,61-62,64-67H,17-25,31,40,45-47H2,1-16H3/b27-26+,34-28+,35-29+,37-30+,43-41+,44-42+,49-32+,50-33+,51-36+,52-38+,53-39+/t61-,62+,64-,65+,66-,67+/m1/s1
InChIKeyZMSBCCRSFIGJRX-RQQMAMLZSA-N
MW1137.55 g/mol
LogP15.50
Rot. Bonds33

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-acetyloxy-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-acetyloxy-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 11768361) has the molecular formula C69H100O13 and a molecular weight of 1137.55 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-acetyloxy-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-acetyloxy-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 CID11768361
Molecular FormulaC69H100O13
Molecular Weight1137.55 g/mol
Exact Mass1136.72
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-acetyloxy-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](/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)OC(C)=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C69H100O13/c1-48(2)31-24-22-20-18-17-19-21-23-25-40-63(75)76-47-61-64(78-56(10)71)65(79-57(11)72)66(80-58(12)73)67(81-61)82-69(15,16)62(77-55(9)70)44-42-53(7)39-30-37-51(5)36-28-34-49(3)32-26-27-33-50(4)35-29-38-52(6)41-43-59-54(8)60(74)45-46-68(59,13)14/h26-30,32-39,41-44,48,61-62,64-67H,17-25,31,40,45-47H2,1-16H3/b27-26+,34-28+,35-29+,37-30+,43-41+,44-42+,49-32+,50-33+,51-36+,52-38+,53-39+/t61-,62+,64-,65+,66-,67+/m1/s1
InChIKeyZMSBCCRSFIGJRX-RQQMAMLZSA-N
XLogP15.50
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.55
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-acetyloxy-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-acetyloxy-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-acetyloxy-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 11768361) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-acetyloxy-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-acetyloxy-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-acetyloxy-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](/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)OC(C)=O)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-acetyloxy-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 ZMSBCCRSFIGJRX-RQQMAMLZSA-N. The full InChI is InChI=1S/C69H100O13/c1-48(2)31-24-22-20-18-17-19-21-23-25-40-63(75)76-47-61-64(78-56(10)71)65(79-57(11)72)66(80-58(12)73)67(81-61)82-69(15,16)62(77-55(9)70)44-42-53(7)39-30-37-51(5)36-28-34-49(3)32-26-27-33-50(4)35-29-38-52(6)41-43-59-54(8)60(74)45-46-68(59,13)14/h26-30,32-39,41-44,48,61-62,64-67H,17-25,31,40,45-47H2,1-16H3/b27-26+,34-28+,35-29+,37-30+,43-41+,44-42+,49-32+,50-33+,51-36+,52-38+,53-39+/t61-,62+,64-,65+,66-,67+/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-acetyloxy-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-acetyloxy-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 1137.55 g/mol, XLogP of 15.50, 33 rotatable bonds, 0 hydrogen bond donors, and 13 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-acetyloxy-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 11768361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).