[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate

C34H52O15 — CID 163048307

IUPAC[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
SMILESCC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O
InChIInChI=1S/C34H52O15/c1-18(2)11-25(37)47-28(20(5)6)30(40)43-15-23-16-44-31(48-26(38)12-19(3)4)29-33(23,41)13-24(46-21(7)35)34(29,42)17-45-27(39)14-32(9,10)49-22(8)36/h16,18-20,24,28-29,31,41-42H,11-15,17H2,1-10H3/t24-,28-,29-,31-,33-,34+/m0/s1
InChIKeyRSFLKWAAFPCZOO-AGAKZKEBSA-N
MW700.77 g/mol
LogP2.66
Rot. Bonds16

About [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate

[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate (PubChem CID 163048307) has the molecular formula C34H52O15 and a molecular weight of 700.77 g/mol. Its IUPAC name is [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate.

Molecular Properties

Compound Name[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
PubChem CID163048307
Molecular FormulaC34H52O15
Molecular Weight700.77 g/mol
Exact Mass700.33
IUPAC Name[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
SMILESCC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O
InChIInChI=1S/C34H52O15/c1-18(2)11-25(37)47-28(20(5)6)30(40)43-15-23-16-44-31(48-26(38)12-19(3)4)29-33(23,41)13-24(46-21(7)35)34(29,42)17-45-27(39)14-32(9,10)49-22(8)36/h16,18-20,24,28-29,31,41-42H,11-15,17H2,1-10H3/t24-,28-,29-,31-,33-,34+/m0/s1
InChIKeyRSFLKWAAFPCZOO-AGAKZKEBSA-N
XLogP2.66
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?
The IUPAC name of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate (CID 163048307) is [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate.
What is the SMILES notation for [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?
The canonical SMILES for [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate is CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O.
What is the InChIKey of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?
The InChIKey is RSFLKWAAFPCZOO-AGAKZKEBSA-N. The full InChI is InChI=1S/C34H52O15/c1-18(2)11-25(37)47-28(20(5)6)30(40)43-15-23-16-44-31(48-26(38)12-19(3)4)29-33(23,41)13-24(46-21(7)35)34(29,42)17-45-27(39)14-32(9,10)49-22(8)36/h16,18-20,24,28-29,31,41-42H,11-15,17H2,1-10H3/t24-,28-,29-,31-,33-,34+/m0/s1.
What are the key properties of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?
[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate has a molecular weight of 700.77 g/mol, XLogP of 2.66, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate is sourced from PubChem (CID 163048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).