(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid

C32H35NO11 — CID 129211500

IUPAC(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
SMILESCCN(C)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)C(OC(=O)[C@@H](OC(=O)C[C@H](OC(C)=O)C(=O)O)c3ccccc3)=CC[C@@]12O
InChIInChI=1S/C32H35NO11/c1-5-33(4)23-15-19-11-12-20(35)27-25(19)31(3)28(44-27)21(13-14-32(23,31)40)42-30(39)26(18-9-7-6-8-10-18)43-24(36)16-22(29(37)38)41-17(2)34/h6-13,22-23,26,28,35,40H,5,14-16H2,1-4H3,(H,37,38)/t22-,23+,26-,28-,31-,32+/m0/s1
InChIKeySGGNTOLNWBNCER-CUMPQGNSSA-N
MW609.63 g/mol
LogP2.54
Rot. Bonds10

About (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid

(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid (PubChem CID 129211500) has the molecular formula C32H35NO11 and a molecular weight of 609.63 g/mol. Its IUPAC name is (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
PubChem CID129211500
Molecular FormulaC32H35NO11
Molecular Weight609.63 g/mol
Exact Mass609.22
IUPAC Name(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
SMILESCCN(C)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)C(OC(=O)[C@@H](OC(=O)C[C@H](OC(C)=O)C(=O)O)c3ccccc3)=CC[C@@]12O
InChIInChI=1S/C32H35NO11/c1-5-33(4)23-15-19-11-12-20(35)27-25(19)31(3)28(44-27)21(13-14-32(23,31)40)42-30(39)26(18-9-7-6-8-10-18)43-24(36)16-22(29(37)38)41-17(2)34/h6-13,22-23,26,28,35,40H,5,14-16H2,1-4H3,(H,37,38)/t22-,23+,26-,28-,31-,32+/m0/s1
InChIKeySGGNTOLNWBNCER-CUMPQGNSSA-N
XLogP2.54
TPSA169.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid (CID 129211500) is (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid is CCN(C)[C@@H]1Cc2ccc(O)c3c2[C@@]2(C)[C@@H](O3)C(OC(=O)[C@@H](OC(=O)C[C@H](OC(C)=O)C(=O)O)c3ccccc3)=CC[C@@]12O.
What is the InChIKey of (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
The InChIKey is SGGNTOLNWBNCER-CUMPQGNSSA-N. The full InChI is InChI=1S/C32H35NO11/c1-5-33(4)23-15-19-11-12-20(35)27-25(19)31(3)28(44-27)21(13-14-32(23,31)40)42-30(39)26(18-9-7-6-8-10-18)43-24(36)16-22(29(37)38)41-17(2)34/h6-13,22-23,26,28,35,40H,5,14-16H2,1-4H3,(H,37,38)/t22-,23+,26-,28-,31-,32+/m0/s1.
What are the key properties of (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?
(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid has a molecular weight of 609.63 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 129211500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).