[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate

C32H47NO12 — CID 59058525

About [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate (PubChem CID 59058525) has the molecular formula C32H47NO12 and a molecular weight of 637.72 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate
• PubChem CID: 59058525
• Molecular Formula: C32H47NO12
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.31
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate
• SMILES: CC(=O)N[C@@H](C1CCCC1)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
• InChI: InChI=1S/C32H47NO12/c1-14-18(45-28(40)24(38)22(33-15(2)34)17-9-7-8-10-17)12-32(42)27(44-16(3)35)25-30(6,19(36)11-20-31(25,41)13-43-20)26(39)23(37)21(14)29(32,4)5/h17-20,22-25,27,36-38,41-42H,7-13H2,1-6H3,(H,33,34)/t18?,19-,20+,22-,23+,24+,25-,27-,30+,31-,32+/m0/s1
• InChIKey: MNQIYEUFSKIZOW-WADORZRXSA-N
• XLogP: -0.18
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate (CID 59058525) is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate is CC(=O)N[C@@H](C1CCCC1)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate?

The InChIKey is MNQIYEUFSKIZOW-WADORZRXSA-N. The full InChI is InChI=1S/C32H47NO12/c1-14-18(45-28(40)24(38)22(33-15(2)34)17-9-7-8-10-17)12-32(42)27(44-16(3)35)25-30(6,19(36)11-20-31(25,41)13-43-20)26(39)23(37)21(14)29(32,4)5/h17-20,22-25,27,36-38,41-42H,7-13H2,1-6H3,(H,33,34)/t18?,19-,20+,22-,23+,24+,25-,27-,30+,31-,32+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate has a molecular weight of 637.72 g/mol, XLogP of -0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-3-cyclopentyl-2-hydroxypropanoate is sourced from PubChem (CID 59058525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).