[(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate

About [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate

[(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate (PubChem CID 158752006) has the molecular formula C30H40O10S and a molecular weight of 592.71 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name	[(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate
PubChem CID	158752006
Molecular Formula	C30H40O10S
Molecular Weight	592.71 g/mol
Exact Mass	592.23
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate
SMILES	CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)CC2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](C)c3cccs3)C[C@]1(O)C2(C)C
InChI	InChI=1S/C30H40O10S/c1-14-17-10-20(32)28(6)21(33)11-22-29(36,13-38-22)24(28)25(39-16(3)31)30(37,27(17,4)5)12-18(14)40-26(35)23(34)15(2)19-8-7-9-41-19/h7-9,15,18,21-25,33-34,36-37H,10-13H2,1-6H3/t15-,18-,21-,22+,23+,24-,25-,28+,29-,30+/m0/s1
InChIKey	VXFWATVDPKRQLX-ZLDQQHODSA-N
XLogP	2.02
TPSA	159.82 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate (CID 158752006) is [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate is CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)CC2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](C)c3cccs3)C[C@]1(O)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate?

The InChIKey is VXFWATVDPKRQLX-ZLDQQHODSA-N. The full InChI is InChI=1S/C30H40O10S/c1-14-17-10-20(32)28(6)21(33)11-22-29(36,13-38-22)24(28)25(39-16(3)31)30(37,27(17,4)5)12-18(14)40-26(35)23(34)15(2)19-8-7-9-41-19/h7-9,15,18,21-25,33-34,36-37H,10-13H2,1-6H3/t15-,18-,21-,22+,23+,24-,25-,28+,29-,30+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate?

[(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate has a molecular weight of 592.71 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-thiophen-2-ylbutanoate is sourced from PubChem (CID 158752006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).