[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate

C33H50O8 — CID 44566203

IUPAC[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)[C@@H](OC(C)=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]132
InChIInChI=1S/C33H50O8/c1-19(2)9-8-10-20(3)25-11-12-26-27-15-28(40-23(6)36)32(37)16-24(39-22(5)35)13-14-31(32,18-38-21(4)34)33(27)29(41-33)17-30(25,26)7/h15,19-20,24-26,28-29,37H,8-14,16-18H2,1-7H3/t20-,24+,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1
InChIKeyNHDFVAIYKMNPIQ-KAAFDXRISA-N
MW574.76 g/mol
LogP5.29
Rot. Bonds9

About [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate

[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate (PubChem CID 44566203) has the molecular formula C33H50O8 and a molecular weight of 574.76 g/mol. Its IUPAC name is [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate
PubChem CID44566203
Molecular FormulaC33H50O8
Molecular Weight574.76 g/mol
Exact Mass574.35
IUPAC Name[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)[C@@H](OC(C)=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]132
InChIInChI=1S/C33H50O8/c1-19(2)9-8-10-20(3)25-11-12-26-27-15-28(40-23(6)36)32(37)16-24(39-22(5)35)13-14-31(32,18-38-21(4)34)33(27)29(41-33)17-30(25,26)7/h15,19-20,24-26,28-29,37H,8-14,16-18H2,1-7H3/t20-,24+,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1
InChIKeyNHDFVAIYKMNPIQ-KAAFDXRISA-N
XLogP5.29
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
CID 74034361
[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 23425998
[(2R,3R,5R,6R,9R,10S,11R,13R,14R,17R)-2,3,5,6,9-pentahydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162919936
[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12041125
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate (CID 44566203) is [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)[C@@H](OC(C)=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H]3O[C@@]132.
What is the InChIKey of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate?
The InChIKey is NHDFVAIYKMNPIQ-KAAFDXRISA-N. The full InChI is InChI=1S/C33H50O8/c1-19(2)9-8-10-20(3)25-11-12-26-27-15-28(40-23(6)36)32(37)16-24(39-22(5)35)13-14-31(32,18-38-21(4)34)33(27)29(41-33)17-30(25,26)7/h15,19-20,24-26,28-29,37H,8-14,16-18H2,1-7H3/t20-,24+,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1.
What are the key properties of [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate?
[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate has a molecular weight of 574.76 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate is sourced from PubChem (CID 44566203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).