(4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one

C47H58N4O6 — CID 163118111

About (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one

(4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one (PubChem CID 163118111) has the molecular formula C47H58N4O6 and a molecular weight of 775.00 g/mol. Its IUPAC name is (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one.

Molecular Properties

• Compound Name: (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one
• PubChem CID: 163118111
• Molecular Formula: C47H58N4O6
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.44
• IUPAC Name: (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one
• SMILES: CCCCC[C@H](C(=O)CCc1ccc2c(c1)O[C@H]1[C@@H](C#C[C@H](O)c3ccc(C(N)N)cc3CC3=C4CN1C=C4N=C3)C1(C#CO2)CCCC1)[C@H](O)C[C@H](O)CCC
• InChI: InChI=1S/C47H58N4O6/c1-3-5-6-10-36(42(55)26-34(52)9-4-2)41(54)16-11-30-12-18-43-44(23-30)57-46-38(47(21-22-56-43)19-7-8-20-47)15-17-40(53)35-14-13-31(45(48)49)24-32(35)25-33-27-50-39-29-51(46)28-37(33)39/h12-14,18,23-24,27,29,34,36,38,40,42,45-46,52-53,55H,3-11,16,19-20,25-26,28,48-49H2,1-2H3/t34-,36-,38-,40+,42-,46+/m1/s1
• InChIKey: ANYFMSUFFOACMD-ZASQOFBESA-N
• XLogP: 6.28
• TPSA: 163.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

The IUPAC name of (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one (CID 163118111) is (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one.

What is the SMILES notation for (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

The canonical SMILES for (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one is CCCCC[C@H](C(=O)CCc1ccc2c(c1)O[C@H]1[C@@H](C#C[C@H](O)c3ccc(C(N)N)cc3CC3=C4CN1C=C4N=C3)C1(C#CO2)CCCC1)[C@H](O)C[C@H](O)CCC.

What is the InChIKey of (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

The InChIKey is ANYFMSUFFOACMD-ZASQOFBESA-N. The full InChI is InChI=1S/C47H58N4O6/c1-3-5-6-10-36(42(55)26-34(52)9-4-2)41(54)16-11-30-12-18-43-44(23-30)57-46-38(47(21-22-56-43)19-7-8-20-47)15-17-40(53)35-14-13-31(45(48)49)24-32(35)25-33-27-50-39-29-51(46)28-37(33)39/h12-14,18,23-24,27,29,34,36,38,40,42,45-46,52-53,55H,3-11,16,19-20,25-26,28,48-49H2,1-2H3/t34-,36-,38-,40+,42-,46+/m1/s1.

What are the key properties of (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one?

(4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one has a molecular weight of 775.00 g/mol, XLogP of 6.28, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,7R)-1-[(2S,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(29),26,28(31)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 163118111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).