(5R,7S)-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]-5,7-dihydroxydecan-3-one

C42H48N4O6 — CID 163122482

IUPAC(5R,7S)-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]-5,7-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(N)N)cc3CC3=CN=C4CN1C=C34)C1(C#CO2)CCCC1
InChIInChI=1S/C42H48N4O6/c1-2-5-30(47)21-32(49)22-31(48)9-6-26-7-13-38-39(18-26)52-41-35(42(16-17-51-38)14-3-4-15-42)11-12-37(50)33-10-8-27(40(43)44)19-28(33)20-29-23-45-36-25-46(41)24-34(29)36/h7-8,10,13,18-19,23-24,30,32,35,37,40-41,47,49-50H,2-6,9,14-15,20-22,25,43-44H2,1H3/t30-,32+,35+,37-,41+/m0/s1
InChIKeyBZQZRKNERCJIMS-RUOLAZPZSA-N
MW704.87 g/mol
LogP4.47
Rot. Bonds10

About (5R,7S)-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]-5,7-dihydroxydecan-3-one

(5R,7S)-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]-5,7-dihydroxydecan-3-one (PubChem CID 163122482) has the molecular formula C42H48N4O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is (5R,7S)-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]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-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]-5,7-dihydroxydecan-3-one
PubChem CID163122482
Molecular FormulaC42H48N4O6
Molecular Weight704.87 g/mol
Exact Mass704.36
IUPAC Name(5R,7S)-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]-5,7-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(N)N)cc3CC3=CN=C4CN1C=C34)C1(C#CO2)CCCC1
InChIInChI=1S/C42H48N4O6/c1-2-5-30(47)21-32(49)22-31(48)9-6-26-7-13-38-39(18-26)52-41-35(42(16-17-51-38)14-3-4-15-42)11-12-37(50)33-10-8-27(40(43)44)19-28(33)20-29-23-45-36-25-46(41)24-34(29)36/h7-8,10,13,18-19,23-24,30,32,35,37,40-41,47,49-50H,2-6,9,14-15,20-22,25,43-44H2,1H3/t30-,32+,35+,37-,41+/m0/s1
InChIKeyBZQZRKNERCJIMS-RUOLAZPZSA-N
XLogP4.47
TPSA163.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.87
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-(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]-5,7-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-(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]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-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]-5,7-dihydroxydecan-3-one (CID 163122482) is (5R,7S)-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]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-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]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-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]-5,7-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(N)N)cc3CC3=CN=C4CN1C=C34)C1(C#CO2)CCCC1.
What is the InChIKey of (5R,7S)-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]-5,7-dihydroxydecan-3-one?
The InChIKey is BZQZRKNERCJIMS-RUOLAZPZSA-N. The full InChI is InChI=1S/C42H48N4O6/c1-2-5-30(47)21-32(49)22-31(48)9-6-26-7-13-38-39(18-26)52-41-35(42(16-17-51-38)14-3-4-15-42)11-12-37(50)33-10-8-27(40(43)44)19-28(33)20-29-23-45-36-25-46(41)24-34(29)36/h7-8,10,13,18-19,23-24,30,32,35,37,40-41,47,49-50H,2-6,9,14-15,20-22,25,43-44H2,1H3/t30-,32+,35+,37-,41+/m0/s1.
What are the key properties of (5R,7S)-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]-5,7-dihydroxydecan-3-one?
(5R,7S)-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]-5,7-dihydroxydecan-3-one has a molecular weight of 704.87 g/mol, XLogP of 4.47, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-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]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163122482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).