[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C41H49NO13 — CID 59870055

About [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59870055) has the molecular formula C41H49NO13 and a molecular weight of 763.84 g/mol. Its IUPAC name is [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59870055
• Molecular Formula: C41H49NO13
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.32
• IUPAC Name: [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)OCc1ccccc1)C1CC1)C2(C)C
• InChI: InChI=1S/C41H49NO13/c1-21-25(54-36(48)31(45)29(23-15-16-23)42-37(49)52-19-22-11-7-5-8-12-22)18-41(51)34(55-35(47)24-13-9-6-10-14-24)32-39(4,26(43)17-27-40(32,50)20-53-27)33(46)30(44)28(21)38(41,2)3/h5-14,23,25-27,29-32,34,43-45,50-51H,15-20H2,1-4H3,(H,42,49)/t25?,26?,27?,29?,30?,31?,32?,34?,39-,40+,41?/m1/s1
• InChIKey: ULGXSURUHMZPHE-HNXONLPSSA-N
• XLogP: 2.13
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59870055) is [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)OCc1ccccc1)C1CC1)C2(C)C.

What is the InChIKey of [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is ULGXSURUHMZPHE-HNXONLPSSA-N. The full InChI is InChI=1S/C41H49NO13/c1-21-25(54-36(48)31(45)29(23-15-16-23)42-37(49)52-19-22-11-7-5-8-12-22)18-41(51)34(55-35(47)24-13-9-6-10-14-24)32-39(4,26(43)17-27-40(32,50)20-53-27)33(46)30(44)28(21)38(41,2)3/h5-14,23,25-27,29-32,34,43-45,50-51H,15-20H2,1-4H3,(H,42,49)/t25?,26?,27?,29?,30?,31?,32?,34?,39-,40+,41?/m1/s1.

What are the key properties of [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 763.84 g/mol, XLogP of 2.13, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59870055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).