(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

C24H42N2O6 — CID 163098812

IUPAC(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(C)[C@H]1NC(=O)[C@H](C)[C@@H](O)C[C@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15-,16+,17+,18+,19-,20+,21+/m0/s1
InChIKeyJKARYSQDCYPQGG-MEBXZZOTSA-N
MW454.61 g/mol
LogP2.01
Rot. Bonds7

About (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (PubChem CID 163098812) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.

Molecular Properties

Compound Name(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
PubChem CID163098812
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Name(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(C)[C@H]1NC(=O)[C@H](C)[C@@H](O)C[C@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15-,16+,17+,18+,19-,20+,21+/m0/s1
InChIKeyJKARYSQDCYPQGG-MEBXZZOTSA-N
XLogP2.01
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione with MolForge

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Related Compounds

Viscosin
CID 72937
cyclo[Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle-Ser-aThr]
CID 11479333
Microcolin M
CID 139291861
Tumonoic Acid F
CID 25058103
Globomycin
CID 115071
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
cyclo[Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-aIle-Ser-aThr]
CID 76328341
cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle]
CID 138478799
cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-aIle]
CID 138478867
cyclo[Dab-aThr-Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-Ile]
CID 138478932
cyclo[Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-Ile-Ser-aThr]
CID 138479032
cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-Leu]
CID 155209934

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The IUPAC name of (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (CID 163098812) is (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.
What is the SMILES notation for (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The canonical SMILES for (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is CC(C)[C@H]1NC(=O)[C@H](C)[C@@H](O)C[C@H]([C@@H](C)CCCC[C@@H](C)O)OC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The InChIKey is JKARYSQDCYPQGG-MEBXZZOTSA-N. The full InChI is InChI=1S/C24H42N2O6/c1-14(2)21-23(30)26-12-8-11-18(26)24(31)32-20(13-19(28)17(5)22(29)25-21)15(3)9-6-7-10-16(4)27/h14-21,27-28H,6-13H2,1-5H3,(H,25,29)/t15-,16+,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione has a molecular weight of 454.61 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is sourced from PubChem (CID 163098812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).