(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

C44H69NO12 — CID 56843708

IUPAC(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILESCO[C@@H](C(C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NCc6ccc(C)cc6)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C
InChIInChI=1S/C44H69NO12/c1-24-11-13-31(14-12-24)22-45-40(49)52-23-44(50)27(4)19-25(2)35(56-44)33-20-26(3)38(53-33)42(9)16-15-34(54-42)41(8)17-18-43(57-41)21-32(46)28(5)37(55-43)29(6)36(51-10)30(7)39(47)48/h11-14,25-30,32-38,46,50H,15-23H2,1-10H3,(H,45,49)(H,47,48)/t25-,26-,27+,28+,29-,30?,32-,33+,34+,35-,36+,37-,38+,41-,42-,43+,44-/m0/s1
InChIKeyWPMVTTLNDMKOSG-HCYFNSCLSA-N
MW804.03 g/mol
LogP6.13
Rot. Bonds12

About (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid

(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 56843708) has the molecular formula C44H69NO12 and a molecular weight of 804.03 g/mol. Its IUPAC name is (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
PubChem CID56843708
Molecular FormulaC44H69NO12
Molecular Weight804.03 g/mol
Exact Mass803.48
IUPAC Name(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILESCO[C@@H](C(C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NCc6ccc(C)cc6)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C
InChIInChI=1S/C44H69NO12/c1-24-11-13-31(14-12-24)22-45-40(49)52-23-44(50)27(4)19-25(2)35(56-44)33-20-26(3)38(53-33)42(9)16-15-34(54-42)41(8)17-18-43(57-41)21-32(46)28(5)37(55-43)29(6)36(51-10)30(7)39(47)48/h11-14,25-30,32-38,46,50H,15-23H2,1-10H3,(H,45,49)(H,47,48)/t25-,26-,27+,28+,29-,30?,32-,33+,34+,35-,36+,37-,38+,41-,42-,43+,44-/m0/s1
InChIKeyWPMVTTLNDMKOSG-HCYFNSCLSA-N
XLogP6.13
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
The IUPAC name of (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (CID 56843708) is (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.
What is the SMILES notation for (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
The canonical SMILES for (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is CO[C@@H](C(C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NCc6ccc(C)cc6)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C.
What is the InChIKey of (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
The InChIKey is WPMVTTLNDMKOSG-HCYFNSCLSA-N. The full InChI is InChI=1S/C44H69NO12/c1-24-11-13-31(14-12-24)22-45-40(49)52-23-44(50)27(4)19-25(2)35(56-44)33-20-26(3)38(53-33)42(9)16-15-34(54-42)41(8)17-18-43(57-41)21-32(46)28(5)37(55-43)29(6)36(51-10)30(7)39(47)48/h11-14,25-30,32-38,46,50H,15-23H2,1-10H3,(H,45,49)(H,47,48)/t25-,26-,27+,28+,29-,30?,32-,33+,34+,35-,36+,37-,38+,41-,42-,43+,44-/m0/s1.
What are the key properties of (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid?
(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 804.03 g/mol, XLogP of 6.13, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 56843708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).