2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide

C34H55NO6 — CID 163765711

IUPAC2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide
SMILESCC[C@]12CCCC3C(CC[C@@H]4C[C@@H](OCC(=O)NCCCCCC(C)O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C34H55NO6/c1-4-33-15-8-10-28-29(34(33,39)17-14-27(33)24-19-31(38)41-21-24)12-11-25-20-26(13-16-32(25,28)3)40-22-30(37)35-18-7-5-6-9-23(2)36/h19,23,25-29,36,39H,4-18,20-22H2,1-3H3,(H,35,37)/t23?,25-,26+,27-,28?,29?,32+,33-,34+/m1/s1
InChIKeyMCBYFIMKFNTZEP-HJOIRGFVSA-N
MW573.82 g/mol
LogP5.47
Rot. Bonds11

About 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide

2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide (PubChem CID 163765711) has the molecular formula C34H55NO6 and a molecular weight of 573.82 g/mol. Its IUPAC name is 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide.

Molecular Properties

Compound Name2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide
PubChem CID163765711
Molecular FormulaC34H55NO6
Molecular Weight573.82 g/mol
Exact Mass573.40
IUPAC Name2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide
SMILESCC[C@]12CCCC3C(CC[C@@H]4C[C@@H](OCC(=O)NCCCCCC(C)O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C34H55NO6/c1-4-33-15-8-10-28-29(34(33,39)17-14-27(33)24-19-31(38)41-21-24)12-11-25-20-26(13-16-32(25,28)3)40-22-30(37)35-18-7-5-6-9-23(2)36/h19,23,25-29,36,39H,4-18,20-22H2,1-3H3,(H,35,37)/t23?,25-,26+,27-,28?,29?,32+,33-,34+/m1/s1
InChIKeyMCBYFIMKFNTZEP-HJOIRGFVSA-N
XLogP5.47
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide with MolForge

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Related Compounds

2-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-hexylacetamide
CID 146231588
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide
CID 162476469
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(3S,5R,8R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate
CID 167145350
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70092552
[(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 18599972
[(3S,5S,8R,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448527
[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448526
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
[(3R,5S,8S,9R,10R,12S,13R,14R,17S)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 133126668
3-[14-hydroxy-3-[hydroxy(oxido)azaniumyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan
CID 163140969
3-[(3S,5R,10S,13R,14S,17R)-3-(3-aminopropylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 10433763

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide?
The IUPAC name of 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide (CID 163765711) is 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide.
What is the SMILES notation for 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide?
The canonical SMILES for 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide is CC[C@]12CCCC3C(CC[C@@H]4C[C@@H](OCC(=O)NCCCCCC(C)O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide?
The InChIKey is MCBYFIMKFNTZEP-HJOIRGFVSA-N. The full InChI is InChI=1S/C34H55NO6/c1-4-33-15-8-10-28-29(34(33,39)17-14-27(33)24-19-31(38)41-21-24)12-11-25-20-26(13-16-32(25,28)3)40-22-30(37)35-18-7-5-6-9-23(2)36/h19,23,25-29,36,39H,4-18,20-22H2,1-3H3,(H,35,37)/t23?,25-,26+,27-,28?,29?,32+,33-,34+/m1/s1.
What are the key properties of 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide?
2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide has a molecular weight of 573.82 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R,6R,11S,14S,16R)-6-ethyl-2-hydroxy-11-methyl-5-(5-oxo-2H-furan-3-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl]oxy]-N-(6-hydroxyheptyl)acetamide is sourced from PubChem (CID 163765711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).