1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione

C45H73NO12 — CID 90798151

IUPAC1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione
SMILESC=CC[C@H](C=C(C)C[C@H](C)C[C@H](OC)[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(C)=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]1CC[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C45H73NO12/c1-11-14-33(37(50)25-36(49)30(6)41(51)28(4)22-32-16-17-35(48)38(24-32)55-8)20-26(2)19-27(3)21-39(56-9)42-40(57-10)23-29(5)45(54,58-42)43(52)44(53)46-18-13-12-15-34(46)31(7)47/h11,20,22,27,29-30,32-36,38-42,48-49,51,54H,1,12-19,21,23-25H2,2-10H3/t27-,29+,30+,32-,33+,34-,35+,36-,38+,39-,40-,41+,42+,45+/m0/s1
InChIKeyZPADFQYTRIDFGX-MKCAWYCKSA-N
MW820.07 g/mol
LogP4.66
Rot. Bonds21

About 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione

1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione (PubChem CID 90798151) has the molecular formula C45H73NO12 and a molecular weight of 820.07 g/mol. Its IUPAC name is 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione
PubChem CID90798151
Molecular FormulaC45H73NO12
Molecular Weight820.07 g/mol
Exact Mass819.51
IUPAC Name1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione
SMILESC=CC[C@H](C=C(C)C[C@H](C)C[C@H](OC)[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(C)=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]1CC[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C45H73NO12/c1-11-14-33(37(50)25-36(49)30(6)41(51)28(4)22-32-16-17-35(48)38(24-32)55-8)20-26(2)19-27(3)21-39(56-9)42-40(57-10)23-29(5)45(54,58-42)43(52)44(53)46-18-13-12-15-34(46)31(7)47/h11,20,22,27,29-30,32-36,38-42,48-49,51,54H,1,12-19,21,23-25H2,2-10H3/t27-,29+,30+,32-,33+,34-,35+,36-,38+,39-,40-,41+,42+,45+/m0/s1
InChIKeyZPADFQYTRIDFGX-MKCAWYCKSA-N
XLogP4.66
TPSA189.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.07
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione (CID 90798151) is 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione is C=CC[C@H](C=C(C)C[C@H](C)C[C@H](OC)[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(C)=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]1CC[C@@H](O)[C@H](OC)C1.
What is the InChIKey of 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione?
The InChIKey is ZPADFQYTRIDFGX-MKCAWYCKSA-N. The full InChI is InChI=1S/C45H73NO12/c1-11-14-33(37(50)25-36(49)30(6)41(51)28(4)22-32-16-17-35(48)38(24-32)55-8)20-26(2)19-27(3)21-39(56-9)42-40(57-10)23-29(5)45(54,58-42)43(52)44(53)46-18-13-12-15-34(46)31(7)47/h11,20,22,27,29-30,32-36,38-42,48-49,51,54H,1,12-19,21,23-25H2,2-10H3/t27-,29+,30+,32-,33+,34-,35+,36-,38+,39-,40-,41+,42+,45+/m0/s1.
What are the key properties of 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione?
1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione has a molecular weight of 820.07 g/mol, XLogP of 4.66, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetylpiperidin-1-yl]-2-[(2R,3R,5S,6R)-6-[(1S,3S,7R,10S,11R,12S)-10,12-dihydroxy-14-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methoxy-3,5,11,13-tetramethyl-8-oxo-7-prop-2-enyltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]ethane-1,2-dione is sourced from PubChem (CID 90798151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).