methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate

About methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate

methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate (PubChem CID 125028966) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate.

Molecular Properties

Compound Name	methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
PubChem CID	125028966
Molecular Formula	C27H42O5
Molecular Weight	446.63 g/mol
Exact Mass	446.30
IUPAC Name	methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
SMILES	COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H]3O[C@@H]3[C@]21C
InChI	InChI=1S/C27H42O5/c1-15(6-11-22(29)30-5)20-9-10-21-19-8-7-17-14-18(31-16(2)28)12-13-26(17,3)23(19)24-25(32-24)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15-,17+,18+,19-,20-,21+,23-,24-,25-,26-,27-/m0/s1
InChIKey	CYPQELKXBYBDOE-VQGJRAMWSA-N
XLogP	5.15
TPSA	65.13 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The IUPAC name of methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate (CID 125028966) is methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate.

What is the SMILES notation for methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The canonical SMILES for methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate is COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@@H]3O[C@@H]3[C@]21C.

What is the InChIKey of methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The InChIKey is CYPQELKXBYBDOE-VQGJRAMWSA-N. The full InChI is InChI=1S/C27H42O5/c1-15(6-11-22(29)30-5)20-9-10-21-19-8-7-17-14-18(31-16(2)28)12-13-26(17,3)23(19)24-25(32-24)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15-,17+,18+,19-,20-,21+,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate has a molecular weight of 446.63 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate is sourced from PubChem (CID 125028966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).