(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione

C32H51N5O6 — CID 146116257

IUPAC(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)NCCC(O)CC(O)CC(=O)N[C@H]4C[C@H](C(=O)NCC[C@H]3C2)N(C(C)C)C4)c1
InChIInChI=1S/C32H51N5O6/c1-21(2)37-20-25-15-29(37)32(42)34-10-7-24-19-36(18-22-5-4-6-28(13-22)43-3)12-9-23(24)14-30(40)33-11-8-26(38)16-27(39)17-31(41)35-25/h4-6,13,21,23-27,29,38-39H,7-12,14-20H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)/t23-,24-,25-,26?,27?,29+/m0/s1
InChIKeyBUAFEYAOHSAAGP-XSUVEBPOSA-N
MW601.79 g/mol
LogP1.02
Rot. Bonds4

About (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione

(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione (PubChem CID 146116257) has the molecular formula C32H51N5O6 and a molecular weight of 601.79 g/mol. Its IUPAC name is (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione.

Molecular Properties

Compound Name(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
PubChem CID146116257
Molecular FormulaC32H51N5O6
Molecular Weight601.79 g/mol
Exact Mass601.38
IUPAC Name(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)NCCC(O)CC(O)CC(=O)N[C@H]4C[C@H](C(=O)NCC[C@H]3C2)N(C(C)C)C4)c1
InChIInChI=1S/C32H51N5O6/c1-21(2)37-20-25-15-29(37)32(42)34-10-7-24-19-36(18-22-5-4-6-28(13-22)43-3)12-9-23(24)14-30(40)33-11-8-26(38)16-27(39)17-31(41)35-25/h4-6,13,21,23-27,29,38-39H,7-12,14-20H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)/t23-,24-,25-,26?,27?,29+/m0/s1
InChIKeyBUAFEYAOHSAAGP-XSUVEBPOSA-N
XLogP1.02
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.79
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione with MolForge

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Related Compounds

(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116256
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896
(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813533
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134789326
2-[(4-chlorophenyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787823
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 98869124

Frequently Asked Questions

What is the IUPAC name of (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The IUPAC name of (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione (CID 146116257) is (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione.
What is the SMILES notation for (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The canonical SMILES for (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione is COc1cccc(CN2CC[C@H]3CC(=O)NCCC(O)CC(O)CC(=O)N[C@H]4C[C@H](C(=O)NCC[C@H]3C2)N(C(C)C)C4)c1.
What is the InChIKey of (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
The InChIKey is BUAFEYAOHSAAGP-XSUVEBPOSA-N. The full InChI is InChI=1S/C32H51N5O6/c1-21(2)37-20-25-15-29(37)32(42)34-10-7-24-19-36(18-22-5-4-6-28(13-22)43-3)12-9-23(24)14-30(40)33-11-8-26(38)16-27(39)17-31(41)35-25/h4-6,13,21,23-27,29,38-39H,7-12,14-20H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)/t23-,24-,25-,26?,27?,29+/m0/s1.
What are the key properties of (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione?
(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione has a molecular weight of 601.79 g/mol, XLogP of 1.02, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione is sourced from PubChem (CID 146116257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).