[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate

C44H78O7 — CID 15240908

IUPAC[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H]2C(=O)OC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1O
InChIInChI=1S/C44H78O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)51-38-26-36-42(49)50-28-32-34-23-22-33(31(5)41(48)40(47)30(4)29(2)3)43(34,6)25-24-35(32)44(36,7)27-37(38)45/h29-38,40-41,45,47-48H,8-28H2,1-7H3/t30-,31+,32+,33-,34+,35+,36-,37-,38-,40-,41-,43-,44-/m1/s1
InChIKeyJAKVCFUWOUEPHV-CTLMXTPPSA-N
MW719.10 g/mol
LogP9.42
Rot. Bonds20

About [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate

[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate (PubChem CID 15240908) has the molecular formula C44H78O7 and a molecular weight of 719.10 g/mol. Its IUPAC name is [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate.

Molecular Properties

Compound Name[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate
PubChem CID15240908
Molecular FormulaC44H78O7
Molecular Weight719.10 g/mol
Exact Mass718.57
IUPAC Name[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H]2C(=O)OC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1O
InChIInChI=1S/C44H78O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)51-38-26-36-42(49)50-28-32-34-23-22-33(31(5)41(48)40(47)30(4)29(2)3)43(34,6)25-24-35(32)44(36,7)27-37(38)45/h29-38,40-41,45,47-48H,8-28H2,1-7H3/t30-,31+,32+,33-,34+,35+,36-,37-,38-,40-,41-,43-,44-/m1/s1
InChIKeyJAKVCFUWOUEPHV-CTLMXTPPSA-N
XLogP9.42
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate with MolForge

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Related Compounds

(1R,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181621
(1S,2R,4R,5S,7R,11S,12R,15S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 125181623
(1S,2R,4R,5S,7S,11S,12S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 57404554
(1R,2R,4R,5S,7R,11R,12S,15R,16R)-15-[(2S,3R,4S,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 53393717
(1R,2R,4S,5R,7S,11R,12S,15S,16S)-15-[(2R,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 98078312
(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-4-methoxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10896313
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4R)-3,4-dihydroxy-5-methylhexan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 18635280
(2R,4R,5S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 135016205
(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 162961959
(2R,5S,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 46173984
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(4S,5R,6R,7S)-5,6-dihydroxy-7,8-dimethylnonan-4-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 151757537
(1S,2R,4S,5R,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 10255205

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate?
The IUPAC name of [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate (CID 15240908) is [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate.
What is the SMILES notation for [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate?
The canonical SMILES for [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H]2C(=O)OC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)CC[C@@H]34)[C@@]2(C)C[C@H]1O.
What is the InChIKey of [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate?
The InChIKey is JAKVCFUWOUEPHV-CTLMXTPPSA-N. The full InChI is InChI=1S/C44H78O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)51-38-26-36-42(49)50-28-32-34-23-22-33(31(5)41(48)40(47)30(4)29(2)3)43(34,6)25-24-35(32)44(36,7)27-37(38)45/h29-38,40-41,45,47-48H,8-28H2,1-7H3/t30-,31+,32+,33-,34+,35+,36-,37-,38-,40-,41-,43-,44-/m1/s1.
What are the key properties of [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate?
[(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate has a molecular weight of 719.10 g/mol, XLogP of 9.42, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4-hydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-5-yl] hexadecanoate is sourced from PubChem (CID 15240908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).