N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde

C108H105N17O17 — CID 158085366

About N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde

N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde (PubChem CID 158085366) has the molecular formula C108H105N17O17 and a molecular weight of 1913.13 g/mol. Its IUPAC name is N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde.

Molecular Properties

• Compound Name: N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde
• PubChem CID: 158085366
• Molecular Formula: C108H105N17O17
• Molecular Weight: 1913.13 g/mol
• Exact Mass: 1911.79
• IUPAC Name: N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde
• SMILES: O=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2.O=C1N[C@H](CO)Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc31)c2.O=C1N[C@H](CO)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2.O=C[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
• InChI: InChI=1S/C30H31N5O5.C26H26N4O4.2C26H24N4O4/c36-27(30(38)33-21-7-8-21)25-16-19-5-9-22(10-6-19)39-14-1-2-15-40-23-11-12-26-20(17-23)18-32-35(26)28-24(29(37)34-25)4-3-13-31-28;3*31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h3-6,9-13,17-18,21,25,27,36H,1-2,7-8,14-16H2,(H,33,38)(H,34,37);3-11,15-16,20,31H,1-2,12-14,17H2,(H,29,32);3-11,15-17,20H,1-2,12-14H2,(H,29,32);1-11,15-16,20,31H,12-14,17H2,(H,29,32)/b;;;2-1+/t25-,27?;3*20-/m0000/s1
• InChIKey: FNLHVHPIXIICEF-HESYMXLLSA-N
• XLogP: 12.85
• TPSA: 419.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 6
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.13
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde?

The IUPAC name of N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde (CID 158085366) is N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde.

What is the SMILES notation for N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde?

The canonical SMILES for N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde is O=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2.O=C1N[C@H](CO)Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc31)c2.O=C1N[C@H](CO)Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc31)c2.O=C[C@@H]1Cc2ccc(cc2)OCCCCOc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.

What is the InChIKey of N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde?

The InChIKey is FNLHVHPIXIICEF-HESYMXLLSA-N. The full InChI is InChI=1S/C30H31N5O5.C26H26N4O4.2C26H24N4O4/c36-27(30(38)33-21-7-8-21)25-16-19-5-9-22(10-6-19)39-14-1-2-15-40-23-11-12-26-20(17-23)18-32-35(26)28-24(29(37)34-25)4-3-13-31-28;3*31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h3-6,9-13,17-18,21,25,27,36H,1-2,7-8,14-16H2,(H,33,38)(H,34,37);3-11,15-16,20,31H,1-2,12-14,17H2,(H,29,32);3-11,15-17,20H,1-2,12-14H2,(H,29,32);1-11,15-16,20,31H,12-14,17H2,(H,29,32)/b;;;2-1+/t25-,27?;3*20-/m0000/s1.

What are the key properties of N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde?

N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde has a molecular weight of 1913.13 g/mol, XLogP of 12.85, 6 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-hydroxy-2-[(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-3-yl]acetamide;(3S)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaen-5-one;(3S,22E)-3-(hydroxymethyl)-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-5-one;(3S)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),26(30),27-decaene-3-carbaldehyde is sourced from PubChem (CID 158085366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).