[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate

C30H46O5 — CID 125030407

IUPAC[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)OO4
InChIInChI=1S/C30H46O5/c1-18(2)19(3)8-9-20(4)23-10-11-24-28(23,7)26(32)16-25-27(6)13-12-22(33-21(5)31)17-29(27)14-15-30(24,25)35-34-29/h16,18-20,22-24H,8-15,17H2,1-7H3/t19-,20+,22+,23+,24-,27+,28+,29+,30-/m0/s1
InChIKeyFNOFNCIBAJVYBM-ORTFHANSSA-N
MW486.69 g/mol
LogP6.59
Rot. Bonds6

About [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate

[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate (PubChem CID 125030407) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
PubChem CID125030407
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)OO4
InChIInChI=1S/C30H46O5/c1-18(2)19(3)8-9-20(4)23-10-11-24-28(23,7)26(32)16-25-27(6)13-12-22(33-21(5)31)17-29(27)14-15-30(24,25)35-34-29/h16,18-20,22-24H,8-15,17H2,1-7H3/t19-,20+,22+,23+,24-,27+,28+,29+,30-/m0/s1
InChIKeyFNOFNCIBAJVYBM-ORTFHANSSA-N
XLogP6.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate with MolForge

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Related Compounds

[(1S,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 45044819
[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125029804
[(1S,2S,5S,6R,9S,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031332
[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
CID 99600732
[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031547
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125034944
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044545

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
The IUPAC name of [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate (CID 125030407) is [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)OO4.
What is the InChIKey of [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
The InChIKey is FNOFNCIBAJVYBM-ORTFHANSSA-N. The full InChI is InChI=1S/C30H46O5/c1-18(2)19(3)8-9-20(4)23-10-11-24-28(23,7)26(32)16-25-27(6)13-12-22(33-21(5)31)17-29(27)14-15-30(24,25)35-34-29/h16,18-20,22-24H,8-15,17H2,1-7H3/t19-,20+,22+,23+,24-,27+,28+,29+,30-/m0/s1.
What are the key properties of [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate has a molecular weight of 486.69 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate is sourced from PubChem (CID 125030407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).