3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide

C42H51N5O9 — CID 171648014

About 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide

3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide (PubChem CID 171648014) has the molecular formula C42H51N5O9 and a molecular weight of 769.90 g/mol. Its IUPAC name is 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide.

Molecular Properties

• Compound Name: 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
• PubChem CID: 171648014
• Molecular Formula: C42H51N5O9
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.37
• IUPAC Name: 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide
• SMILES: C=CC1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)OC4)[C@@H](CCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@@H]3C
• InChI: InChI=1S/C42H51N5O9/c1-7-23-19(3)27-14-29-21(5)25(10-11-34(49)43-12-9-13-54-42-40(52)39(51)38(50)33(17-48)56-42)36(46-29)26-18-55-41(53)35-22(6)30(47-37(26)35)16-32-24(8-2)20(4)28(45-32)15-31(23)44-27/h7,14-16,21,25,33,38-40,42,45,47-48,50-52H,1,8-13,17-18H2,2-6H3,(H,43,49)/b27-14-,28-15-,29-14-,30-16-,31-15-,32-16-,36-26-/t21-,25-,33+,38+,39?,40+,42+/m0/s1
• InChIKey: AGTUHUWRXQRYNS-MHQWANQLSA-N
• XLogP: 4.27
• TPSA: 212.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

The IUPAC name of 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide (CID 171648014) is 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide.

What is the SMILES notation for 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

The canonical SMILES for 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide is C=CC1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)OC4)[C@@H](CCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)[C@@H]3C.

What is the InChIKey of 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

The InChIKey is AGTUHUWRXQRYNS-MHQWANQLSA-N. The full InChI is InChI=1S/C42H51N5O9/c1-7-23-19(3)27-14-29-21(5)25(10-11-34(49)43-12-9-13-54-42-40(52)39(51)38(50)33(17-48)56-42)36(46-29)26-18-55-41(53)35-22(6)30(47-37(26)35)16-32-24(8-2)20(4)28(45-32)15-31(23)44-27/h7,14-16,21,25,33,38-40,42,45,47-48,50-52H,1,8-13,17-18H2,2-6H3,(H,43,49)/b27-14-,28-15-,29-14-,30-16-,31-15-,32-16-,36-26-/t21-,25-,33+,38+,39?,40+,42+/m0/s1.

What are the key properties of 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide?

3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide has a molecular weight of 769.90 g/mol, XLogP of 4.27, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11,13,15,17,19(25),20-decaen-23-yl]-N-[3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanamide is sourced from PubChem (CID 171648014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).