(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one

C51H60N4O5 — CID 163099931

IUPAC(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
SMILESCCCCC[C@H](C(=O)CCc1ccc2c(c1)O[C@H]1[C@@H](C#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn1cc35)CCN[C@H]4N)C1(C#CO2)CCCC1)[C@H](O)[C@H]1C=C[C@H](C)CC1
InChIInChI=1S/C51H60N4O5/c1-3-4-5-8-39(48(58)34-13-9-32(2)10-14-34)45(57)18-11-33-12-20-46-47(27-33)60-50-42(51(24-26-59-46)22-6-7-23-51)17-19-44(56)37-15-16-38-36(21-25-53-49(38)52)40(37)28-35-29-54-43-31-55(50)30-41(35)43/h9,12-13,15-16,20,27,29-32,34,39,42,44,48-50,53-54,56,58H,3-8,10-11,14,18,21-23,25,28,52H2,1-2H3/t32-,34-,39+,42+,44-,48+,49+,50-/m0/s1
InChIKeyIDQKHNGTKUAQLN-BNYKMZBHSA-N
MW809.06 g/mol
LogP8.48
Rot. Bonds10

About (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one

(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one (PubChem CID 163099931) has the molecular formula C51H60N4O5 and a molecular weight of 809.06 g/mol. Its IUPAC name is (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one.

Molecular Properties

Compound Name(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
PubChem CID163099931
Molecular FormulaC51H60N4O5
Molecular Weight809.06 g/mol
Exact Mass808.46
IUPAC Name(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
SMILESCCCCC[C@H](C(=O)CCc1ccc2c(c1)O[C@H]1[C@@H](C#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn1cc35)CCN[C@H]4N)C1(C#CO2)CCCC1)[C@H](O)[C@H]1C=C[C@H](C)CC1
InChIInChI=1S/C51H60N4O5/c1-3-4-5-8-39(48(58)34-13-9-32(2)10-14-34)45(57)18-11-33-12-20-46-47(27-33)60-50-42(51(24-26-59-46)22-6-7-23-51)17-19-44(56)37-15-16-38-36(21-25-53-49(38)52)40(37)28-35-29-54-43-31-55(50)30-41(35)43/h9,12-13,15-16,20,27,29-32,34,39,42,44,48-50,53-54,56,58H,3-8,10-11,14,18,21-23,25,28,52H2,1-2H3/t32-,34-,39+,42+,44-,48+,49+,50-/m0/s1
InChIKeyIDQKHNGTKUAQLN-BNYKMZBHSA-N
XLogP8.48
TPSA134.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
The IUPAC name of (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one (CID 163099931) is (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one.
What is the SMILES notation for (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
The canonical SMILES for (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one is CCCCC[C@H](C(=O)CCc1ccc2c(c1)O[C@H]1[C@@H](C#C[C@H](O)c3ccc4c(c3Cc3c[nH]c5cn1cc35)CCN[C@H]4N)C1(C#CO2)CCCC1)[C@H](O)[C@H]1C=C[C@H](C)CC1.
What is the InChIKey of (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
The InChIKey is IDQKHNGTKUAQLN-BNYKMZBHSA-N. The full InChI is InChI=1S/C51H60N4O5/c1-3-4-5-8-39(48(58)34-13-9-32(2)10-14-34)45(57)18-11-33-12-20-46-47(27-33)60-50-42(51(24-26-59-46)22-6-7-23-51)17-19-44(56)37-15-16-38-36(21-25-53-49(38)52)40(37)28-35-29-54-43-31-55(50)30-41(35)43/h9,12-13,15-16,20,27,29-32,34,39,42,44,48-50,53-54,56,58H,3-8,10-11,14,18,21-23,25,28,52H2,1-2H3/t32-,34-,39+,42+,44-,48+,49+,50-/m0/s1.
What are the key properties of (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one?
(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one has a molecular weight of 809.06 g/mol, XLogP of 8.48, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one is sourced from PubChem (CID 163099931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).