[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate

C34H50O4 — CID 125031557

IUPAC[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C34H50O4/c1-21(2)10-9-11-22(3)25-14-15-26-28-27(17-18-32(25,26)4)33(5)19-16-24(20-34(33)30(38-34)29(28)35)37-31(36)23-12-7-6-8-13-23/h6-8,12-13,21-22,24-30,35H,9-11,14-20H2,1-5H3/t22-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-/m0/s1
InChIKeyPDQICVUSZAAKRF-FFEXZTFKSA-N
MW522.77 g/mol
LogP7.44
Rot. Bonds7

About [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate

[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate (PubChem CID 125031557) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
PubChem CID125031557
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C34H50O4/c1-21(2)10-9-11-22(3)25-14-15-26-28-27(17-18-32(25,26)4)33(5)19-16-24(20-34(33)30(38-34)29(28)35)37-31(36)23-12-7-6-8-13-23/h6-8,12-13,21-22,24-30,35H,9-11,14-20H2,1-5H3/t22-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-/m0/s1
InChIKeyPDQICVUSZAAKRF-FFEXZTFKSA-N
XLogP7.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125035391
[(1R,2R,3S,4S,7R,8R,11S,12R,15S,17R,19R,20R,21S,22S,25R,26R,29S,30R,33S,35R)-33-benzoyloxy-8,12,26,30-tetramethyl-7,25-bis[(2R)-6-methylheptan-2-yl]-18,36,37-trioxadecacyclo[17.17.1.02,17.03,11.04,8.012,17.020,35.021,29.022,26.030,35]heptatriacontan-15-yl] benzoate
CID 11804153
[(1R,2R,5S,7R,9S,11R,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125036968
[(3R,7S,8S,9S,10R,13R,14S,17R)-7,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99573484
[(1S,2R,5R,7R,9S,11S,12R,15S,16S)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 4-nitrobenzoate
CID 125031005
[(3S,7R,8S,9S,10R,13R,14S,17R)-7-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 12602793
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125030379
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125029839
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99574950
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
[7-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 4307655
[(3S,7S,8S,9S,10R,13R,14S,17R)-7-cyano-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10815713

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?
The IUPAC name of [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate (CID 125031557) is [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate.
What is the SMILES notation for [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?
The canonical SMILES for [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@H](OC(=O)c4ccccc4)CC[C@]5(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?
The InChIKey is PDQICVUSZAAKRF-FFEXZTFKSA-N. The full InChI is InChI=1S/C34H50O4/c1-21(2)10-9-11-22(3)25-14-15-26-28-27(17-18-32(25,26)4)33(5)19-16-24(20-34(33)30(38-34)29(28)35)37-31(36)23-12-7-6-8-13-23/h6-8,12-13,21-22,24-30,35H,9-11,14-20H2,1-5H3/t22-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-/m0/s1.
What are the key properties of [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate?
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate has a molecular weight of 522.77 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate is sourced from PubChem (CID 125031557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).