[(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate

C32H50O7 — CID 140915743

IUPAC[(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C4OC4(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-23(34)38-31-17-21(3)32(37)22-16-20(2)26(35)30(22,36)18-29(19-33)27(39-29)24(32)25(31)28(31,4)5/h16,21-22,24-25,27,33,36-37H,6-15,17-19H2,1-5H3/t21-,22-,24-,25-,27?,29?,30-,31+,32+/m1/s1
InChIKeyAMPSOHORASLHAM-RDIQBBACSA-N
MW546.75 g/mol
LogP4.64
Rot. Bonds12

About [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate

[(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate (PubChem CID 140915743) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate.

Molecular Properties

Compound Name[(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
PubChem CID140915743
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C4OC4(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-23(34)38-31-17-21(3)32(37)22-16-20(2)26(35)30(22,36)18-29(19-33)27(39-29)24(32)25(31)28(31,4)5/h16,21-22,24-25,27,33,36-37H,6-15,17-19H2,1-5H3/t21-,22-,24-,25-,27?,29?,30-,31+,32+/m1/s1
InChIKeyAMPSOHORASLHAM-RDIQBBACSA-N
XLogP4.64
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate with MolForge

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Related Compounds

[(1R,2R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
CID 98051768
[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 53462988
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 25017864
[(1R,2S,6R,10S,11R,13S,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 162884588
[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate
CID 134525140
[(1R,10S,12R,16S)-5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] hexanoate
CID 86304592
[(1S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 146262747
12-[[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-12-oxododecanoic acid
CID 171729986
[(1R,2S,6R,10S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 123232701
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 3-phenylpropanoate
CID 50903190
[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate
CID 118231080
4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid
CID 173467342

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate?
The IUPAC name of [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate (CID 140915743) is [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate.
What is the SMILES notation for [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate?
The canonical SMILES for [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C4OC4(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate?
The InChIKey is AMPSOHORASLHAM-RDIQBBACSA-N. The full InChI is InChI=1S/C32H50O7/c1-6-7-8-9-10-11-12-13-14-15-23(34)38-31-17-21(3)32(37)22-16-20(2)26(35)30(22,36)18-29(19-33)27(39-29)24(32)25(31)28(31,4)5/h16,21-22,24-25,27,33,36-37H,6-15,17-19H2,1-5H3/t21-,22-,24-,25-,27?,29?,30-,31+,32+/m1/s1.
What are the key properties of [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate?
[(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate has a molecular weight of 546.75 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,10S,11R,12R,14S,16R)-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] dodecanoate is sourced from PubChem (CID 140915743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).