[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate

C69H118O18 — CID 169015608

IUPAC[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate
SMILESC=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCCOCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CC1OC1CCCCC)OC(=O)CCCCCCCC(O)C(CC(O)C(CCCCC)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C69H118O18/c1-8-15-18-19-26-35-43-58(84-64(74)11-4)54(70)40-33-24-20-21-30-39-48-80-51-53(52-81-68(78)46-37-28-23-27-36-44-60(86-66(76)13-6)57(73)50-63-61(83-63)45-32-17-10-3)82-69(79)47-38-29-22-25-34-41-55(71)62(87-67(77)14-7)49-56(72)59(42-31-16-9-2)85-65(75)12-5/h11-14,53-63,70-73H,4-10,15-52H2,1-3H3
InChIKeyYDPIYPGUKWWIEX-UHFFFAOYSA-N
MW1235.68 g/mol
LogP12.94
Rot. Bonds61

About [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate

[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate (PubChem CID 169015608) has the molecular formula C69H118O18 and a molecular weight of 1235.68 g/mol. Its IUPAC name is [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate.

Molecular Properties

Compound Name[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate
PubChem CID169015608
Molecular FormulaC69H118O18
Molecular Weight1235.68 g/mol
Exact Mass1234.83
IUPAC Name[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate
SMILESC=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCCOCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CC1OC1CCCCC)OC(=O)CCCCCCCC(O)C(CC(O)C(CCCCC)OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C69H118O18/c1-8-15-18-19-26-35-43-58(84-64(74)11-4)54(70)40-33-24-20-21-30-39-48-80-51-53(52-81-68(78)46-37-28-23-27-36-44-60(86-66(76)13-6)57(73)50-63-61(83-63)45-32-17-10-3)82-69(79)47-38-29-22-25-34-41-55(71)62(87-67(77)14-7)49-56(72)59(42-31-16-9-2)85-65(75)12-5/h11-14,53-63,70-73H,4-10,15-52H2,1-3H3
InChIKeyYDPIYPGUKWWIEX-UHFFFAOYSA-N
XLogP12.94
TPSA260.48 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds61
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.68
LogP ≤ 512.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[1-[1-[10,13-bis[[(E)-3-carboxyprop-2-enoyl]oxy]-12-hydroxy-9-prop-2-enoyloxyoctadecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl]oxy-1-oxo-10-prop-2-enoyloxyoctadecan-9-yl]oxy-4-oxobut-2-enoic acid
CID 102585228
[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate
CID 158552663
2,3-bis[(9-hydroxy-10-methoxyoctadecanoyl)oxy]propyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
CID 101216333
[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[3-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate;[2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]-3-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate
CID 157473482
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762300
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454
[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
CID 164509297

Frequently Asked Questions

What is the IUPAC name of [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate?
The IUPAC name of [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate (CID 169015608) is [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate.
What is the SMILES notation for [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate?
The canonical SMILES for [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate is C=CC(=O)OC(CCCCCCCC)C(O)CCCCCCCCOCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CC1OC1CCCCC)OC(=O)CCCCCCCC(O)C(CC(O)C(CCCCC)OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate?
The InChIKey is YDPIYPGUKWWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H118O18/c1-8-15-18-19-26-35-43-58(84-64(74)11-4)54(70)40-33-24-20-21-30-39-48-80-51-53(52-81-68(78)46-37-28-23-27-36-44-60(86-66(76)13-6)57(73)50-63-61(83-63)45-32-17-10-3)82-69(79)47-38-29-22-25-34-41-55(71)62(87-67(77)14-7)49-56(72)59(42-31-16-9-2)85-65(75)12-5/h11-14,53-63,70-73H,4-10,15-52H2,1-3H3.
What are the key properties of [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate?
[1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate has a molecular weight of 1235.68 g/mol, XLogP of 12.94, 61 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[10-hydroxy-11-(3-pentyloxiran-2-yl)-9-prop-2-enoyloxyundecanoyl]oxy-3-(9-hydroxy-10-prop-2-enoyloxyoctadecoxy)propan-2-yl] 9,12-dihydroxy-10,13-di(prop-2-enoyloxy)octadecanoate is sourced from PubChem (CID 169015608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).