[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate

C30H44O4 — CID 125029482

IUPAC[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)[C@@]34C=C[C@]2(C1)OO4
InChIInChI=1S/C30H44O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h8-9,13,16-17,19-21,23-25H,10-12,14-15,18H2,1-7H3/b9-8+/t20-,21-,23-,24+,25-,27-,28-,29-,30+/m1/s1
InChIKeyIDGDXRNODLQSAB-NOBMVRDKSA-N
MW468.68 g/mol
LogP6.96
Rot. Bonds5

About [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate

[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate (PubChem CID 125029482) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
PubChem CID125029482
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)[C@@]34C=C[C@]2(C1)OO4
InChIInChI=1S/C30H44O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h8-9,13,16-17,19-21,23-25H,10-12,14-15,18H2,1-7H3/b9-8+/t20-,21-,23-,24+,25-,27-,28-,29-,30+/m1/s1
InChIKeyIDGDXRNODLQSAB-NOBMVRDKSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate with MolForge

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Related Compounds

[(1S,2S,5S,6R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
CID 125029481
(1S,2S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 129373412
(1S,2R,6R,10R,13S,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 163186444
[(1S,2S,5S,6R,9S,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] acetate
CID 125032204
[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125036116
[(3R,5R,10R,13S,14S,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029472
[17-[(E,2R)-5,6-dimethylhept-3-en-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 169180102
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-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 57373528
(1S,6R,10R,15S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 23425911
[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 45044421
[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032223
(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 23245941

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate?
The IUPAC name of [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate (CID 125029482) is [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)[C@@]34C=C[C@]2(C1)OO4.
What is the InChIKey of [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate?
The InChIKey is IDGDXRNODLQSAB-NOBMVRDKSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h8-9,13,16-17,19-21,23-25H,10-12,14-15,18H2,1-7H3/b9-8+/t20-,21-,23-,24+,25-,27-,28-,29-,30+/m1/s1.
What are the key properties of [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate?
[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate has a molecular weight of 468.68 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate is sourced from PubChem (CID 125029482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).