N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide

C27H43NO8 — CID 59962636

About N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide

N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide (PubChem CID 59962636) has the molecular formula C27H43NO8 and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide
• PubChem CID: 59962636
• Molecular Formula: C27H43NO8
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.30
• IUPAC Name: N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide
• SMILES: CC(=O)NC(C)C(O)C[C@H]1CC2(O)C(C)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
• InChI: InChI=1S/C27H43NO8/c1-12-16(8-17(30)14(3)28-15(4)29)10-27(35)13(2)22-25(7,18(31)9-19-26(22,34)11-36-19)23(33)21(32)20(12)24(27,5)6/h13-14,16-19,21-22,30-32,34-35H,8-11H2,1-7H3,(H,28,29)/t13?,14?,16-,17?,18?,19?,21?,22?,25+,26?,27?/m0/s1
• InChIKey: WIGBUMGJYQISKU-JDEAXHEESA-N
• XLogP: 0.45
• TPSA: 156.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide?

The IUPAC name of N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide (CID 59962636) is N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide.

What is the SMILES notation for N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide?

The canonical SMILES for N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide is CC(=O)NC(C)C(O)C[C@H]1CC2(O)C(C)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.

What is the InChIKey of N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide?

The InChIKey is WIGBUMGJYQISKU-JDEAXHEESA-N. The full InChI is InChI=1S/C27H43NO8/c1-12-16(8-17(30)14(3)28-15(4)29)10-27(35)13(2)22-25(7,18(31)9-19-26(22,34)11-36-19)23(33)21(32)20(12)24(27,5)6/h13-14,16-19,21-22,30-32,34-35H,8-11H2,1-7H3,(H,28,29)/t13?,14?,16-,17?,18?,19?,21?,22?,25+,26?,27?/m0/s1.

What are the key properties of N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide?

N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide has a molecular weight of 509.64 g/mol, XLogP of 0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-[(10S,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]butan-2-yl]acetamide is sourced from PubChem (CID 59962636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).