(5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one

C38H42N4O5 — CID 163152096

About (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one

(5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one (PubChem CID 163152096) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one.

Molecular Properties

• Compound Name: (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
• PubChem CID: 163152096
• Molecular Formula: C38H42N4O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.32
• IUPAC Name: (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
• SMILES: CCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@H](C#C[C@@H](O)c3ccc(C(N)N)cc3CC3=C4CN1C=C4N=C3)CC#CO2
• InChI: InChI=1S/C38H42N4O5/c1-2-3-4-7-29(43)20-30(44)12-8-24-9-15-35-36(17-24)47-38-25(6-5-16-46-35)11-14-34(45)31-13-10-26(37(39)40)18-27(31)19-28-21-41-33-23-42(38)22-32(28)33/h9-10,13,15,17-18,21,23,25,29,34,37-38,43,45H,2-4,6-8,12,19-20,22,39-40H2,1H3/t25-,29+,34+,38+/m0/s1
• InChIKey: NSGTUSLVZPTUCC-MHNMRNAZSA-N
• XLogP: 4.33
• TPSA: 143.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?

The IUPAC name of (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one (CID 163152096) is (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one.

What is the SMILES notation for (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?

The canonical SMILES for (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@H](C#C[C@@H](O)c3ccc(C(N)N)cc3CC3=C4CN1C=C4N=C3)CC#CO2.

What is the InChIKey of (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?

The InChIKey is NSGTUSLVZPTUCC-MHNMRNAZSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-2-3-4-7-29(43)20-30(44)12-8-24-9-15-35-36(17-24)47-38-25(6-5-16-46-35)11-14-34(45)31-13-10-26(37(39)40)18-27(31)19-28-21-41-33-23-42(38)22-32(28)33/h9-10,13,15,17-18,21,23,25,29,34,37-38,43,45H,2-4,6-8,12,19-20,22,39-40H2,1H3/t25-,29+,34+,38+/m0/s1.

What are the key properties of (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one?

(5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one has a molecular weight of 634.78 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163152096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).