(5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one

C42H48N4O5 — CID 163172078

About (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one

(5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one (PubChem CID 163172078) has the molecular formula C42H48N4O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one.

Molecular Properties

• Compound Name: (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
• PubChem CID: 163172078
• Molecular Formula: C42H48N4O5
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.36
• IUPAC Name: (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-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=CN=C4CN1C=C34)C1(C#CO2)CCCC1
• InChI: InChI=1S/C42H48N4O5/c1-2-3-4-7-31(47)23-32(48)11-8-27-9-15-38-39(20-27)51-41-35(42(18-19-50-38)16-5-6-17-42)13-14-37(49)33-12-10-28(40(43)44)21-29(33)22-30-24-45-36-26-46(41)25-34(30)36/h9-10,12,15,20-21,24-25,31,35,37,40-41,47,49H,2-8,11,16-17,22-23,26,43-44H2,1H3/t31-,35-,37+,41-/m1/s1
• InChIKey: VTLJPOVTUCMGIZ-BTIPAZBPSA-N
• XLogP: 5.50
• TPSA: 143.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	5.50
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,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

The IUPAC name of (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one (CID 163172078) is (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one.

What is the SMILES notation for (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

The canonical SMILES for (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-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=CN=C4CN1C=C34)C1(C#CO2)CCCC1.

What is the InChIKey of (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

The InChIKey is VTLJPOVTUCMGIZ-BTIPAZBPSA-N. The full InChI is InChI=1S/C42H48N4O5/c1-2-3-4-7-31(47)23-32(48)11-8-27-9-15-38-39(20-27)51-41-35(42(18-19-50-38)16-5-6-17-42)13-14-37(49)33-12-10-28(40(43)44)21-29(33)22-30-24-45-36-26-46(41)25-34(30)36/h9-10,12,15,20-21,24-25,31,35,37,40-41,47,49H,2-8,11,16-17,22-23,26,43-44H2,1H3/t31-,35-,37+,41-/m1/s1.

What are the key properties of (5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one?

(5R)-1-[(2R,14S,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one has a molecular weight of 688.87 g/mol, XLogP of 5.50, 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,17S)-21-(diaminomethyl)-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163172078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).