(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde

C49H77NO13S — CID 89179713

IUPAC(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)C1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C=O)[C@H](C)C[C@@H]1OC)C(=O)C[C@H](O)[C@@H](C)[C@H](O)/C(C)=C/[C@@H]1CCC(SC[C@H]2CCC(=O)O2)[C@H](OC)C1
InChIInChI=1S/C49H77NO13S/c1-10-13-35(39(53)26-38(52)33(6)45(55)31(4)23-34-15-17-43(40(25-34)59-7)64-28-37-16-18-44(54)62-37)21-29(2)20-30(3)22-41(60-8)46-42(61-9)24-32(5)49(58,63-46)47(56)48(57)50-19-12-11-14-36(50)27-51/h10,21,23,27,30,32-38,40-43,45-46,52,55,58H,1,11-20,22,24-26,28H2,2-9H3/b29-21+,31-23+/t30-,32+,33+,34-,35+,36-,37+,38-,40+,41-,42-,43?,45+,46?,49+/m0/s1
InChIKeyAFNZMFVYXVXJAC-CKICJGLVSA-N
MW920.22 g/mol
LogP5.72
Rot. Bonds24

About (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde

(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde (PubChem CID 89179713) has the molecular formula C49H77NO13S and a molecular weight of 920.22 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde
PubChem CID89179713
Molecular FormulaC49H77NO13S
Molecular Weight920.22 g/mol
Exact Mass919.51
IUPAC Name(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)C1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C=O)[C@H](C)C[C@@H]1OC)C(=O)C[C@H](O)[C@@H](C)[C@H](O)/C(C)=C/[C@@H]1CCC(SC[C@H]2CCC(=O)O2)[C@H](OC)C1
InChIInChI=1S/C49H77NO13S/c1-10-13-35(39(53)26-38(52)33(6)45(55)31(4)23-34-15-17-43(40(25-34)59-7)64-28-37-16-18-44(54)62-37)21-29(2)20-30(3)22-41(60-8)46-42(61-9)24-32(5)49(58,63-46)47(56)48(57)50-19-12-11-14-36(50)27-51/h10,21,23,27,30,32-38,40-43,45-46,52,55,58H,1,11-20,22,24-26,28H2,2-9H3/b29-21+,31-23+/t30-,32+,33+,34-,35+,36-,37+,38-,40+,41-,42-,43?,45+,46?,49+/m0/s1
InChIKeyAFNZMFVYXVXJAC-CKICJGLVSA-N
XLogP5.72
TPSA195.43 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.22
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde (CID 89179713) is (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde is C=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)C1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C=O)[C@H](C)C[C@@H]1OC)C(=O)C[C@H](O)[C@@H](C)[C@H](O)/C(C)=C/[C@@H]1CCC(SC[C@H]2CCC(=O)O2)[C@H](OC)C1.
What is the InChIKey of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde?
The InChIKey is AFNZMFVYXVXJAC-CKICJGLVSA-N. The full InChI is InChI=1S/C49H77NO13S/c1-10-13-35(39(53)26-38(52)33(6)45(55)31(4)23-34-15-17-43(40(25-34)59-7)64-28-37-16-18-44(54)62-37)21-29(2)20-30(3)22-41(60-8)46-42(61-9)24-32(5)49(58,63-46)47(56)48(57)50-19-12-11-14-36(50)27-51/h10,21,23,27,30,32-38,40-43,45-46,52,55,58H,1,11-20,22,24-26,28H2,2-9H3/b29-21+,31-23+/t30-,32+,33+,34-,35+,36-,37+,38-,40+,41-,42-,43?,45+,46?,49+/m0/s1.
What are the key properties of (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde?
(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde has a molecular weight of 920.22 g/mol, XLogP of 5.72, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,7R,10S,11R,12S,13E)-10,12-dihydroxy-1-methoxy-14-[(1R,3R)-3-methoxy-4-[[(2R)-5-oxooxolan-2-yl]methylsulfanyl]cyclohexyl]-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 89179713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).