[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C54H93O12P — CID 23419810

IUPAC[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@H]1C[C@@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]21)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H93O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-37-49(56)60-43-46(63-50(57)38-32-26-24-22-20-18-16-14-12-10-8-6-4-2)44-62-67(58,59)66-48-41-47(55)51(61-42-45-35-29-27-30-36-45)53-52(48)64-54(65-53)39-33-28-34-40-54/h27,29-30,35-36,46-48,51-53,55H,3-26,28,31-34,37-44H2,1-2H3,(H,58,59)/t46?,47-,48+,51+,52+,53-/m1/s1
InChIKeySTCRBICXDCBVKC-RGOQLUOESA-N
MW965.30 g/mol
LogP13.70
Rot. Bonds39

About [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 23419810) has the molecular formula C54H93O12P and a molecular weight of 965.30 g/mol. Its IUPAC name is [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID23419810
Molecular FormulaC54H93O12P
Molecular Weight965.30 g/mol
Exact Mass964.64
IUPAC Name[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@H]1C[C@@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]21)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H93O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-37-49(56)60-43-46(63-50(57)38-32-26-24-22-20-18-16-14-12-10-8-6-4-2)44-62-67(58,59)66-48-41-47(55)51(61-42-45-35-29-27-30-36-45)53-52(48)64-54(65-53)39-33-28-34-40-54/h27,29-30,35-36,46-48,51-53,55H,3-26,28,31-34,37-44H2,1-2H3,(H,58,59)/t46?,47-,48+,51+,52+,53-/m1/s1
InChIKeySTCRBICXDCBVKC-RGOQLUOESA-N
XLogP13.70
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.30
LogP ≤ 513.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 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

[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-2-methyl-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 90847560
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91267695
[(1R,2S,3R,4S,5S,6R)-2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-phenylmethoxyphosphanyl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] hexadecanoate
CID 101231278
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 52928408
[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 134759673
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] hexacosanoate
CID 133034741
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] heptacosanoate
CID 138209953
[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
CID 134778969
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
CID 52927490

Frequently Asked Questions

What is the IUPAC name of [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 23419810) is [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@H]1C[C@@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]21)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is STCRBICXDCBVKC-RGOQLUOESA-N. The full InChI is InChI=1S/C54H93O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-37-49(56)60-43-46(63-50(57)38-32-26-24-22-20-18-16-14-12-10-8-6-4-2)44-62-67(58,59)66-48-41-47(55)51(61-42-45-35-29-27-30-36-45)53-52(48)64-54(65-53)39-33-28-34-40-54/h27,29-30,35-36,46-48,51-53,55H,3-26,28,31-34,37-44H2,1-2H3,(H,58,59)/t46?,47-,48+,51+,52+,53-/m1/s1.
What are the key properties of [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 965.30 g/mol, XLogP of 13.70, 39 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3aR,4S,6R,7S,7aR)-6-hydroxy-7-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 23419810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).