(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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

C50H56N4O7 — CID 162824399

IUPAC(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn(cc34)[C@@H]1O2
InChIInChI=1S/C50H56N4O7/c1-2-8-37(55)26-39(57)27-38(56)13-11-33-25-47-46(28-45(33)59)60-22-20-50(18-6-7-19-50)42-15-16-44(58)40-14-12-34(48(51)52-21-17-32-9-4-3-5-10-32)23-35(40)24-36-29-53-43-31-54(30-41(36)43)49(42)61-47/h3-5,9-10,12,14,23,25,28-31,37,39,42,44,48-49,52-53,55,57-59H,2,6-8,11,13,17-19,21,24,26-27,51H2,1H3/t37-,39+,42+,44-,48+,49+/m0/s1
InChIKeyDOLAMFMPISMTHU-PIQKKDIISA-N
MW825.02 g/mol
LogP7.02
Rot. Bonds14

About (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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]-7,17-dihydroxyspiro[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 162824399) has the molecular formula C50H56N4O7 and a molecular weight of 825.02 g/mol. Its IUPAC name is (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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]-7,17-dihydroxyspiro[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 CID162824399
Molecular FormulaC50H56N4O7
Molecular Weight825.02 g/mol
Exact Mass824.41
IUPAC Name(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn(cc34)[C@@H]1O2
InChIInChI=1S/C50H56N4O7/c1-2-8-37(55)26-39(57)27-38(56)13-11-33-25-47-46(28-45(33)59)60-22-20-50(18-6-7-19-50)42-15-16-44(58)40-14-12-34(48(51)52-21-17-32-9-4-3-5-10-32)23-35(40)24-36-29-53-43-31-54(30-41(36)43)49(42)61-47/h3-5,9-10,12,14,23,25,28-31,37,39,42,44,48-49,52-53,55,57-59H,2,6-8,11,13,17-19,21,24,26-27,51H2,1H3/t37-,39+,42+,44-,48+,49+/m0/s1
InChIKeyDOLAMFMPISMTHU-PIQKKDIISA-N
XLogP7.02
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 57.02
H-Bond Donors ≤ 57
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-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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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Related Compounds

1-(4-Amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-4-[hydroxy-(6-hydroxy-4-methylcyclohex-2-en-1-yl)methyl]nonan-3-one
CID 162824028
(4S)-1-[(1S,4S,9R,12R,24R,32R)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-hydroxy-[(1S,4R,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
CID 162824029
1-[3-[(11-Amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162824099
(5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162824100
5-(29-Amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one
CID 162824375
(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one
CID 162824376
1-[21-[Amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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 162824398
1-[3-[[8-(Diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162824543
(5R,7S)-1-[3-[[(12S,16S)-8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162824544
1-[3-[(11-Amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 162825101
(4R,5R)-1-[3-[[(11R,16S,20R)-11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),3,6(15),7(12),13,22-hexaen-17-yn-20-yl]oxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
CID 162825102
1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 162825134

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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]-7,17-dihydroxyspiro[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 162824399) is (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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]-7,17-dihydroxyspiro[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]-7,17-dihydroxyspiro[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)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc([C@H](N)NCCc4ccccc4)cc3Cc3c[nH]c4cn(cc34)[C@@H]1O2.
What is the InChIKey of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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 DOLAMFMPISMTHU-PIQKKDIISA-N. The full InChI is InChI=1S/C50H56N4O7/c1-2-8-37(55)26-39(57)27-38(56)13-11-33-25-47-46(28-45(33)59)60-22-20-50(18-6-7-19-50)42-15-16-44(58)40-14-12-34(48(51)52-21-17-32-9-4-3-5-10-32)23-35(40)24-36-29-53-43-31-54(30-41(36)43)49(42)61-47/h3-5,9-10,12,14,23,25,28-31,37,39,42,44,48-49,52-53,55,57-59H,2,6-8,11,13,17-19,21,24,26-27,51H2,1H3/t37-,39+,42+,44-,48+,49+/m0/s1.
What are the key properties of (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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]-7,17-dihydroxyspiro[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 825.02 g/mol, XLogP of 7.02, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-7,17-dihydroxyspiro[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 162824399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).