(3R,12S)-7-hydroxy-9-(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 24853813

IUPAC(3R,12S)-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
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-AGASRBRESA-N
MW454.61 g/mol
LogP2.01
Rot. Bonds7

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

(3R,12S)-7-hydroxy-9-(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 24853813) has the molecular formula C24H42N2O6 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3R,12S)-7-hydroxy-9-(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,12S)-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
PubChem CID24853813
Molecular FormulaC24H42N2O6
Molecular Weight454.61 g/mol
Exact Mass454.30
IUPAC Name(3R,12S)-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
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-AGASRBRESA-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,12S)-7-hydroxy-9-(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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Frequently Asked Questions

What is the IUPAC name of (3R,12S)-7-hydroxy-9-(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,12S)-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (CID 24853813) is (3R,12S)-7-hydroxy-9-(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,12S)-7-hydroxy-9-(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,12S)-7-hydroxy-9-(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(O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1.
What is the InChIKey of (3R,12S)-7-hydroxy-9-(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-AGASRBRESA-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,12S)-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
(3R,12S)-7-hydroxy-9-(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,12S)-7-hydroxy-9-(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 24853813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).