(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one

C50H56N4O6 — CID 162888085

IUPAC(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@@H](C#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn1cc34)C1(C#CO2)CCCC1
InChIInChI=1S/C50H56N4O6/c1-2-8-38(55)28-40(57)29-39(56)14-11-34-12-18-46-47(25-34)60-49-43(50(22-24-59-46)20-6-7-21-50)16-17-45(58)41-15-13-35(48(51)52-23-19-33-9-4-3-5-10-33)26-36(41)27-37-30-53-44-32-54(49)31-42(37)44/h3-5,9-10,12-13,15,18,25-26,30-32,38,40,43,45,48-49,52-53,55,57-58H,2,6-8,11,14,19-21,23,27-29,51H2,1H3/t38-,40+,43+,45-,48+,49+/m0/s1
InChIKeyFRQQLXOEOHNFOR-MPAATZCRSA-N
MW809.02 g/mol
LogP7.31
Rot. Bonds14

About (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one (PubChem CID 162888085) has the molecular formula C50H56N4O6 and a molecular weight of 809.02 g/mol. Its IUPAC name is (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
PubChem CID162888085
Molecular FormulaC50H56N4O6
Molecular Weight809.02 g/mol
Exact Mass808.42
IUPAC Name(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@@H](C#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn1cc34)C1(C#CO2)CCCC1
InChIInChI=1S/C50H56N4O6/c1-2-8-38(55)28-40(57)29-39(56)14-11-34-12-18-46-47(25-34)60-49-43(50(22-24-59-46)20-6-7-21-50)16-17-45(58)41-15-13-35(48(51)52-23-19-33-9-4-3-5-10-33)26-36(41)27-37-30-53-44-32-54(49)31-42(37)44/h3-5,9-10,12-13,15,18,25-26,30-32,38,40,43,45,48-49,52-53,55,57-58H,2,6-8,11,14,19-21,23,27-29,51H2,1H3/t38-,40+,43+,45-,48+,49+/m0/s1
InChIKeyFRQQLXOEOHNFOR-MPAATZCRSA-N
XLogP7.31
TPSA154.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one (CID 162888085) is (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc2c(c1)O[C@@H]1[C@@H](C#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn1cc34)C1(C#CO2)CCCC1.
What is the InChIKey of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The InChIKey is FRQQLXOEOHNFOR-MPAATZCRSA-N. The full InChI is InChI=1S/C50H56N4O6/c1-2-8-38(55)28-40(57)29-39(56)14-11-34-12-18-46-47(25-34)60-49-43(50(22-24-59-46)20-6-7-21-50)16-17-45(58)41-15-13-35(48(51)52-23-19-33-9-4-3-5-10-33)26-36(41)27-37-30-53-44-32-54(49)31-42(37)44/h3-5,9-10,12-13,15,18,25-26,30-32,38,40,43,45,48-49,52-53,55,57-58H,2,6-8,11,14,19-21,23,27-29,51H2,1H3/t38-,40+,43+,45-,48+,49+/m0/s1.
What are the key properties of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one has a molecular weight of 809.02 g/mol, XLogP of 7.31, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-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),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162888085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).