[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C32H54O3 — CID 22296960

IUPAC[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)OC1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@@H]4C(O)C[C@H]3C1(C)C
InChIInChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)23-12-14-30(8)27-24(34)18-25-28(5,6)26(35-22(4)33)13-15-31(25)19-32(27,31)17-16-29(23,30)7/h20-21,23-27,34H,9-19H2,1-8H3/t21-,23-,24?,25+,26?,27+,29-,30+,31-,32-/m1/s1
InChIKeyMKERIIRQQFWVMN-QYCCPKMKSA-N
MW486.78 g/mol
LogP7.79
Rot. Bonds6

About [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 22296960) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID22296960
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)OC1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@@H]4C(O)C[C@H]3C1(C)C
InChIInChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)23-12-14-30(8)27-24(34)18-25-28(5,6)26(35-22(4)33)13-15-31(25)19-32(27,31)17-16-29(23,30)7/h20-21,23-27,34H,9-19H2,1-8H3/t21-,23-,24?,25+,26?,27+,29-,30+,31-,32-/m1/s1
InChIKeyMKERIIRQQFWVMN-QYCCPKMKSA-N
XLogP7.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate with MolForge

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Related Compounds

[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163061141
[15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14312800
[(1S,2S,5S,7S,9S,10R,11S,14R,15R,17S)-9-acetyloxy-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-yl] acetate
CID 102167095
[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162975346
(1S,3R,6S,8R,9S,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
CID 162866036

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 22296960) is [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)OC1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@@H]4C(O)C[C@H]3C1(C)C.
What is the InChIKey of [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is MKERIIRQQFWVMN-QYCCPKMKSA-N. The full InChI is InChI=1S/C32H54O3/c1-20(2)10-9-11-21(3)23-12-14-30(8)27-24(34)18-25-28(5,6)26(35-22(4)33)13-15-31(25)19-32(27,31)17-16-29(23,30)7/h20-21,23-27,34H,9-19H2,1-8H3/t21-,23-,24?,25+,26?,27+,29-,30+,31-,32-/m1/s1.
What are the key properties of [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 486.78 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 22296960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).