(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide

C28H43NO8 — CID 163158111

IUPAC(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide
SMILESC=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3C(=O)NC)[C@@H](O)CC[C@]21C
InChIInChI=1S/C28H43NO8/c1-6-26(2)9-7-16-15(12-26)17(31)11-19-27(16,3)10-8-20(32)28(19,4)14-36-25-21(24(35)29-5)23(34)22(33)18(13-30)37-25/h6,18-23,25,30,32-34H,1,7-14H2,2-5H3,(H,29,35)/t18-,19-,20-,21+,22-,23-,25+,26-,27+,28+/m0/s1
InChIKeyPXSLLLWJNKJWNE-USGREFIQSA-N
MW521.65 g/mol
LogP1.23
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide

(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide (PubChem CID 163158111) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide
PubChem CID163158111
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide
SMILESC=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3C(=O)NC)[C@@H](O)CC[C@]21C
InChIInChI=1S/C28H43NO8/c1-6-26(2)9-7-16-15(12-26)17(31)11-19-27(16,3)10-8-20(32)28(19,4)14-36-25-21(24(35)29-5)23(34)22(33)18(13-30)37-25/h6,18-23,25,30,32-34H,1,7-14H2,2-5H3,(H,29,35)/t18-,19-,20-,21+,22-,23-,25+,26-,27+,28+/m0/s1
InChIKeyPXSLLLWJNKJWNE-USGREFIQSA-N
XLogP1.23
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide with MolForge

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Related Compounds

7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 72806393
6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163121544
methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
CID 11823711
(4S)-3-[2-[(5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 170924456
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 10458438
(2R,3R,4S,5S,6R)-2-[5-[(1R,4aR,5S,6R,8aS)-5-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163064289
7-hydroxy-4,8,11b-trimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 72967926
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
3-[4-hydroxy-3-(hydroxymethyl)but-2-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 57061966
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
CID 162935178
3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 14159021
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxyoxane-3,4-diol
CID 11806580

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide (CID 163158111) is (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide is C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3C(=O)NC)[C@@H](O)CC[C@]21C.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide?
The InChIKey is PXSLLLWJNKJWNE-USGREFIQSA-N. The full InChI is InChI=1S/C28H43NO8/c1-6-26(2)9-7-16-15(12-26)17(31)11-19-27(16,3)10-8-20(32)28(19,4)14-36-25-21(24(35)29-5)23(34)22(33)18(13-30)37-25/h6,18-23,25,30,32-34H,1,7-14H2,2-5H3,(H,29,35)/t18-,19-,20-,21+,22-,23-,25+,26-,27+,28+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide?
(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide is sourced from PubChem (CID 163158111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).