1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one

C27H39NO7 — CID 144858225

IUPAC1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
SMILESC=C1COC(CC[C@@]23CC4OC5C(O2)[C@H]2OC(CC(=O)CC6CCN[C@H]6C)CCC2O[C@H]5C4O3)C1
InChIInChI=1S/C27H39NO7/c1-14-9-18(30-13-14)5-7-27-12-21-23(34-27)24-25(33-21)26(35-27)22-20(32-24)4-3-19(31-22)11-17(29)10-16-6-8-28-15(16)2/h15-16,18-26,28H,1,3-13H2,2H3/t15-,16?,18?,19?,20?,21?,22-,23?,24-,25?,26?,27-/m0/s1
InChIKeyCNSWVAUMYJBMDA-XVLZWHQHSA-N
MW489.61 g/mol
LogP2.43
Rot. Bonds7

About 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one

1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one (PubChem CID 144858225) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
PubChem CID144858225
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
SMILESC=C1COC(CC[C@@]23CC4OC5C(O2)[C@H]2OC(CC(=O)CC6CCN[C@H]6C)CCC2O[C@H]5C4O3)C1
InChIInChI=1S/C27H39NO7/c1-14-9-18(30-13-14)5-7-27-12-21-23(34-27)24-25(33-21)26(35-27)22-20(32-24)4-3-19(31-22)11-17(29)10-16-6-8-28-15(16)2/h15-16,18-26,28H,1,3-13H2,2H3/t15-,16?,18?,19?,20?,21?,22-,23?,24-,25?,26?,27-/m0/s1
InChIKeyCNSWVAUMYJBMDA-XVLZWHQHSA-N
XLogP2.43
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one (CID 144858225) is 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one is C=C1COC(CC[C@@]23CC4OC5C(O2)[C@H]2OC(CC(=O)CC6CCN[C@H]6C)CCC2O[C@H]5C4O3)C1.
What is the InChIKey of 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one?
The InChIKey is CNSWVAUMYJBMDA-XVLZWHQHSA-N. The full InChI is InChI=1S/C27H39NO7/c1-14-9-18(30-13-14)5-7-27-12-21-23(34-27)24-25(33-21)26(35-27)22-20(32-24)4-3-19(31-22)11-17(29)10-16-6-8-28-15(16)2/h15-16,18-26,28H,1,3-13H2,2H3/t15-,16?,18?,19?,20?,21?,22-,23?,24-,25?,26?,27-/m0/s1.
What are the key properties of 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one?
1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one has a molecular weight of 489.61 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 144858225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).