[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C32H46O6 — CID 57331958

IUPAC[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
InChIInChI=1S/C32H46O6/c1-17(15-33)18(2)27(36)28(37)20(4)26-24(38-21(5)34)14-30(7)25-9-8-22-19(3)23(35)10-11-31(22)16-32(25,31)13-12-29(26,30)6/h10-11,17,19-20,22,24-26,28,33,37H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1
InChIKeyZBJCSWVKUJLAAQ-SXJDHWIHSA-N
MW526.71 g/mol
LogP4.67
Rot. Bonds7

About [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 57331958) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID57331958
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
InChIInChI=1S/C32H46O6/c1-17(15-33)18(2)27(36)28(37)20(4)26-24(38-21(5)34)14-30(7)25-9-8-22-19(3)23(35)10-11-31(22)16-32(25,31)13-12-29(26,30)6/h10-11,17,19-20,22,24-26,28,33,37H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1
InChIKeyZBJCSWVKUJLAAQ-SXJDHWIHSA-N
XLogP4.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 57331958) is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.
What is the SMILES notation for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The canonical SMILES for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is C=C(C(=O)[C@H](O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO.
What is the InChIKey of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is ZBJCSWVKUJLAAQ-SXJDHWIHSA-N. The full InChI is InChI=1S/C32H46O6/c1-17(15-33)18(2)27(36)28(37)20(4)26-24(38-21(5)34)14-30(7)25-9-8-22-19(3)23(35)10-11-31(22)16-32(25,31)13-12-29(26,30)6/h10-11,17,19-20,22,24-26,28,33,37H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 526.71 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 57331958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).