(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone

C23H34N4O7 — CID 167146721

IUPAC(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
SMILESCC1NC(=O)C2CCCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCOC(=O)C2C[C@@H](C)CN2C1=O
InChIInChI=1S/C23H34N4O7/c1-13-9-18-23(33)34-8-6-19(29)26-12-15(28)10-17(26)22(32)25-7-4-3-5-16(25)20(30)24-14(2)21(31)27(18)11-13/h13-18,28H,3-12H2,1-2H3,(H,24,30)/t13-,14?,15-,16?,17+,18?/m1/s1
InChIKeyYQUSUSRBGPPJAG-BSCPHDMESA-N
MW478.55 g/mol
LogP-0.98
Rot. Bonds

About (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone

(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone (PubChem CID 167146721) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone.

Molecular Properties

Compound Name(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
PubChem CID167146721
Molecular FormulaC23H34N4O7
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Name(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
SMILESCC1NC(=O)C2CCCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCOC(=O)C2C[C@@H](C)CN2C1=O
InChIInChI=1S/C23H34N4O7/c1-13-9-18-23(33)34-8-6-19(29)26-12-15(28)10-17(26)22(32)25-7-4-3-5-16(25)20(30)24-14(2)21(31)27(18)11-13/h13-18,28H,3-12H2,1-2H3,(H,24,30)/t13-,14?,15-,16?,17+,18?/m1/s1
InChIKeyYQUSUSRBGPPJAG-BSCPHDMESA-N
XLogP-0.98
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone with MolForge

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Related Compounds

(3S,5S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 138720624
(3S)-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 137381504
(3S,9S,10S,13S,15R,19S,22S)-9-amino-10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 144801428
(4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
CID 146320818
(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
CID 142221350
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 140963472
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 147955110
10,15,19-trimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,18,21-tetrone
CID 137381623
(15R)-10,15,19,24-tetramethyl-11-oxa-1,7,17,20,24-pentazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 134321700
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 137491845
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide;(2S)-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(3-methylphenyl)acetyl]amino]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(3-methylphenyl)acetyl]amino]propanamide;(2S)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)-2-[[2-(4-methylphenyl)acetyl]amino]propanamide
CID 157362054

Frequently Asked Questions

What is the IUPAC name of (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
The IUPAC name of (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone (CID 167146721) is (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone.
What is the SMILES notation for (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
The canonical SMILES for (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone is CC1NC(=O)C2CCCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCOC(=O)C2C[C@@H](C)CN2C1=O.
What is the InChIKey of (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
The InChIKey is YQUSUSRBGPPJAG-BSCPHDMESA-N. The full InChI is InChI=1S/C23H34N4O7/c1-13-9-18-23(33)34-8-6-19(29)26-12-15(28)10-17(26)22(32)25-7-4-3-5-16(25)20(30)24-14(2)21(31)27(18)11-13/h13-18,28H,3-12H2,1-2H3,(H,24,30)/t13-,14?,15-,16?,17+,18?/m1/s1.
What are the key properties of (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone?
(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone has a molecular weight of 478.55 g/mol, XLogP of -0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone is sourced from PubChem (CID 167146721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).