sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

C43H72NNaO12 — CID 56843641

IUPACsodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)NC4CCCCC4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C(=O)[O-])O3)O2)O1.[Na+]
InChIInChI=1S/C43H73NO12.Na/c1-10-41(37-25(3)21-32(52-37)34-24(2)20-26(4)43(49,55-34)23-51-39(48)44-30-14-12-11-13-15-30)17-16-33(53-41)40(8)18-19-42(56-40)22-31(45)27(5)36(54-42)28(6)35(50-9)29(7)38(46)47;/h24-37,45,49H,10-23H2,1-9H3,(H,44,48)(H,46,47);/q;+1/p-1/t24-,25-,26+,27+,28-,29?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-;/m0./s1
InChIKeyHFTUKKBTAZKTIA-UUGSDXNWSA-M
MW818.03 g/mol
LogP2.01
Rot. Bonds12

About sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate

sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate (PubChem CID 56843641) has the molecular formula C43H72NNaO12 and a molecular weight of 818.03 g/mol. Its IUPAC name is sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate.

Molecular Properties

Compound Namesodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
PubChem CID56843641
Molecular FormulaC43H72NNaO12
Molecular Weight818.03 g/mol
Exact Mass817.50
IUPAC Namesodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
SMILESCC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)NC4CCCCC4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C(=O)[O-])O3)O2)O1.[Na+]
InChIInChI=1S/C43H73NO12.Na/c1-10-41(37-25(3)21-32(52-37)34-24(2)20-26(4)43(49,55-34)23-51-39(48)44-30-14-12-11-13-15-30)17-16-33(53-41)40(8)18-19-42(56-40)22-31(45)27(5)36(54-42)28(6)35(50-9)29(7)38(46)47;/h24-37,45,49H,10-23H2,1-9H3,(H,44,48)(H,46,47);/q;+1/p-1/t24-,25-,26+,27+,28-,29?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-;/m0./s1
InChIKeyHFTUKKBTAZKTIA-UUGSDXNWSA-M
XLogP2.01
TPSA174.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
The IUPAC name of sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate (CID 56843641) is sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate.
What is the SMILES notation for sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
The canonical SMILES for sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate is CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)NC4CCCCC4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C(=O)[O-])O3)O2)O1.[Na+].
What is the InChIKey of sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
The InChIKey is HFTUKKBTAZKTIA-UUGSDXNWSA-M. The full InChI is InChI=1S/C43H73NO12.Na/c1-10-41(37-25(3)21-32(52-37)34-24(2)20-26(4)43(49,55-34)23-51-39(48)44-30-14-12-11-13-15-30)17-16-33(53-41)40(8)18-19-42(56-40)22-31(45)27(5)36(54-42)28(6)35(50-9)29(7)38(46)47;/h24-37,45,49H,10-23H2,1-9H3,(H,44,48)(H,46,47);/q;+1/p-1/t24-,25-,26+,27+,28-,29?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-;/m0./s1.
What are the key properties of sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate?
sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate has a molecular weight of 818.03 g/mol, XLogP of 2.01, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate is sourced from PubChem (CID 56843641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).