[(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate

About [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate

[(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate (PubChem CID 162969960) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name	[(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate
PubChem CID	162969960
Molecular Formula	C28H42O8
Molecular Weight	506.64 g/mol
Exact Mass	506.29
IUPAC Name	[(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate
SMILES	CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C=C(C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@]34O[C@H]4C[C@]12O
InChI	InChI=1S/C28H42O8/c1-15(2)16(3)11-22(31)35-20-12-19-23(5)8-7-18(30)13-27(23)21(36-27)14-26(19,33)28(34)10-9-25(32,17(4)29)24(20,28)6/h11,15,18-21,30,32-34H,7-10,12-14H2,1-6H3/t18-,19+,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKey	KCFLJQSLAOHGBM-ZSZOAWBCSA-N
XLogP	2.20
TPSA	136.82 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate?

The IUPAC name of [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate (CID 162969960) is [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate.

What is the SMILES notation for [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate?

The canonical SMILES for [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C=C(C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@]34O[C@H]4C[C@]12O.

What is the InChIKey of [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate?

The InChIKey is KCFLJQSLAOHGBM-ZSZOAWBCSA-N. The full InChI is InChI=1S/C28H42O8/c1-15(2)16(3)11-22(31)35-20-12-19-23(5)8-7-18(30)13-27(23)21(36-27)14-26(19,33)28(34)10-9-25(32,17(4)29)24(20,28)6/h11,15,18-21,30,32-34H,7-10,12-14H2,1-6H3/t18-,19+,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1.

What are the key properties of [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate?

[(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate has a molecular weight of 506.64 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,7R,9S,11S,12R,15S,16S,17R)-15-acetyl-5,11,12,15-tetrahydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] 3,4-dimethylpent-2-enoate is sourced from PubChem (CID 162969960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).