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

C27H41NO10 — CID 59046361

IUPAC[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
SMILESCC(=O)N[C@@H](C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[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
InChIInChI=1S/C27H41NO10/c1-11-15(38-23(34)19(31)13(3)28-14(4)29)9-27(36)12(2)21-25(7,16(30)8-17-26(21,35)10-37-17)22(33)20(32)18(11)24(27,5)6/h12-13,15-17,19-21,30-32,35-36H,8-10H2,1-7H3,(H,28,29)/t12-,13-,15-,16-,17+,19+,20+,21-,25+,26-,27+/m0/s1
InChIKeyHABDISARAVVYDG-XCZQXTQDSA-N
MW539.62 g/mol
LogP-0.64
Rot. Bonds4

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

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate (PubChem CID 59046361) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
PubChem CID59046361
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Name[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
SMILESCC(=O)N[C@@H](C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[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
InChIInChI=1S/C27H41NO10/c1-11-15(38-23(34)19(31)13(3)28-14(4)29)9-27(36)12(2)21-25(7,16(30)8-17-26(21,35)10-37-17)22(33)20(32)18(11)24(27,5)6/h12-13,15-17,19-21,30-32,35-36H,8-10H2,1-7H3,(H,28,29)/t12-,13-,15-,16-,17+,19+,20+,21-,25+,26-,27+/m0/s1
InChIKeyHABDISARAVVYDG-XCZQXTQDSA-N
XLogP-0.64
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate?
The IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate (CID 59046361) is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate.
What is the SMILES notation for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate?
The canonical SMILES for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate is CC(=O)N[C@@H](C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[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 [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate?
The InChIKey is HABDISARAVVYDG-XCZQXTQDSA-N. The full InChI is InChI=1S/C27H41NO10/c1-11-15(38-23(34)19(31)13(3)28-14(4)29)9-27(36)12(2)21-25(7,16(30)8-17-26(21,35)10-37-17)22(33)20(32)18(11)24(27,5)6/h12-13,15-17,19-21,30-32,35-36H,8-10H2,1-7H3,(H,28,29)/t12-,13-,15-,16-,17+,19+,20+,21-,25+,26-,27+/m0/s1.
What are the key properties of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate?
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate has a molecular weight of 539.62 g/mol, XLogP of -0.64, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate is sourced from PubChem (CID 59046361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).