methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C27H42O9 — CID 146683085

IUPACmethyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=C[C@@]1(C)CCC2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@H](C(=O)OC)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C[C@]23C)C1
InChIInChI=1S/C27H42O9/c1-6-25(2)10-9-15-14(11-25)7-8-17-26(15,3)12-16(28)22(32)27(17,4)13-35-24-20(31)18(29)19(30)21(36-24)23(33)34-5/h6-7,15-22,24,28-32H,1,8-13H2,2-5H3/t15?,16-,17-,18-,19+,20+,21+,22+,24-,25+,26-,27-/m1/s1
InChIKeyOUXPXJLCEJNSBY-UUKKESKESA-N
MW510.62 g/mol
LogP1.06
Rot. Bonds5

About methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 146683085) has the molecular formula C27H42O9 and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID146683085
Molecular FormulaC27H42O9
Molecular Weight510.62 g/mol
Exact Mass510.28
IUPAC Namemethyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=C[C@@]1(C)CCC2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@H](C(=O)OC)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C[C@]23C)C1
InChIInChI=1S/C27H42O9/c1-6-25(2)10-9-15-14(11-25)7-8-17-26(15,3)12-16(28)22(32)27(17,4)13-35-24-20(31)18(29)19(30)21(36-24)23(33)34-5/h6-7,15-22,24,28-32H,1,8-13H2,2-5H3/t15?,16-,17-,18-,19+,20+,21+,22+,24-,25+,26-,27-/m1/s1
InChIKeyOUXPXJLCEJNSBY-UUKKESKESA-N
XLogP1.06
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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

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Related Compounds

butyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,4bS,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163173820
6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163064801
(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
CID 137331955
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
(2R,3R,4R,5R,6S)-6-[[(1S,2S,3R,4aR,4bR,7R,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163047344
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
3-[[(1S,4aS,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162975474
(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,7-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 162979013
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
[(1R,4aR,4bR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 10021838
10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162867071

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 146683085) is methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate is C=C[C@@]1(C)CCC2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@H](C(=O)OC)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)C[C@]23C)C1.
What is the InChIKey of methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is OUXPXJLCEJNSBY-UUKKESKESA-N. The full InChI is InChI=1S/C27H42O9/c1-6-25(2)10-9-15-14(11-25)7-8-17-26(15,3)12-16(28)22(32)27(17,4)13-35-24-20(31)18(29)19(30)21(36-24)23(33)34-5/h6-7,15-22,24,28-32H,1,8-13H2,2-5H3/t15?,16-,17-,18-,19+,20+,21+,22+,24-,25+,26-,27-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 1.06, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 146683085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).