[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate

C32H54O3 — CID 99575996

IUPAC[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]34O[C@]32CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]42C)C1(C)C
InChIInChI=1S/C32H54O3/c1-21(2)11-10-12-22(3)24-13-17-30(9)28(24,7)19-20-31-29(8)16-15-26(34-23(4)33)27(5,6)25(29)14-18-32(30,31)35-31/h21-22,24-26H,10-20H2,1-9H3/t22-,24+,25-,26-,28+,29-,30+,31-,32+/m0/s1
InChIKeyOTZBAICASWHSOB-CHQCIBLBSA-N
MW486.78 g/mol
LogP8.34
Rot. Bonds6

About [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate

[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate (PubChem CID 99575996) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
PubChem CID99575996
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]34O[C@]32CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]42C)C1(C)C
InChIInChI=1S/C32H54O3/c1-21(2)11-10-12-22(3)24-13-17-30(9)28(24,7)19-20-31-29(8)16-15-26(34-23(4)33)27(5,6)25(29)14-18-32(30,31)35-31/h21-22,24-26H,10-20H2,1-9H3/t22-,24+,25-,26-,28+,29-,30+,31-,32+/m0/s1
InChIKeyOTZBAICASWHSOB-CHQCIBLBSA-N
XLogP8.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] 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
[9,17-dibromo-2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 4868298
[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate
CID 118656436
[(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
[(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
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 4281168
methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate
CID 75746753
[2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
CID 635503
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(1R,3R,6R,9S,11S,12R,16S)-11-hydroxy-3,7,7,12,16-pentamethyl-15-[(2S)-6-methylheptan-2-yl]-2,10-dioxo-18-oxapentacyclo[9.6.1.01,9.03,8.012,16]octadecan-6-yl] acetate
CID 90662016

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate?
The IUPAC name of [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate (CID 99575996) is [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate?
The canonical SMILES for [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]34O[C@]32CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]42C)C1(C)C.
What is the InChIKey of [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate?
The InChIKey is OTZBAICASWHSOB-CHQCIBLBSA-N. The full InChI is InChI=1S/C32H54O3/c1-21(2)11-10-12-22(3)24-13-17-30(9)28(24,7)19-20-31-29(8)16-15-26(34-23(4)33)27(5,6)25(29)14-18-32(30,31)35-31/h21-22,24-26H,10-20H2,1-9H3/t22-,24+,25-,26-,28+,29-,30+,31-,32+/m0/s1.
What are the key properties of [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate?
[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate has a molecular weight of 486.78 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate is sourced from PubChem (CID 99575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).