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

C30H48O9 — CID 163173820

IUPACbutyl (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
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@]3(C)CO[C@@H]2O[C@H](C(=O)OCCCC)[C@@H](O)[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C30H48O9/c1-6-8-13-37-26(36)24-22(33)21(32)23(34)27(39-24)38-16-30(5)20-10-9-17-14-28(3,7-2)12-11-18(17)29(20,4)15-19(31)25(30)35/h7,9,18-25,27,31-35H,2,6,8,10-16H2,1,3-5H3/t18-,19+,20+,21+,22-,23-,24-,25-,27+,28-,29+,30+/m0/s1
InChIKeyWKZOLSGWPUVAEN-KARIKXIRSA-N
MW552.71 g/mol
LogP2.23
Rot. Bonds8

About 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

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 (PubChem CID 163173820) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl (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
PubChem CID163173820
Molecular FormulaC30H48O9
Molecular Weight552.71 g/mol
Exact Mass552.33
IUPAC Namebutyl (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
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@]3(C)CO[C@@H]2O[C@H](C(=O)OCCCC)[C@@H](O)[C@@H](O)[C@@H]2O)C1
InChIInChI=1S/C30H48O9/c1-6-8-13-37-26(36)24-22(33)21(32)23(34)27(39-24)38-16-30(5)20-10-9-17-14-28(3,7-2)12-11-18(17)29(20,4)15-19(31)25(30)35/h7,9,18-25,27,31-35H,2,6,8,10-16H2,1,3-5H3/t18-,19+,20+,21+,22-,23-,24-,25-,27+,28-,29+,30+/m0/s1
InChIKeyWKZOLSGWPUVAEN-KARIKXIRSA-N
XLogP2.23
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
(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,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
(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
(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
butyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 74029840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@]3(C)CO[C@@H]2O[C@H](C(=O)OCCCC)[C@@H](O)[C@@H](O)[C@@H]2O)C1.
What is the InChIKey of 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?
The InChIKey is WKZOLSGWPUVAEN-KARIKXIRSA-N. The full InChI is InChI=1S/C30H48O9/c1-6-8-13-37-26(36)24-22(33)21(32)23(34)27(39-24)38-16-30(5)20-10-9-17-14-28(3,7-2)12-11-18(17)29(20,4)15-19(31)25(30)35/h7,9,18-25,27,31-35H,2,6,8,10-16H2,1,3-5H3/t18-,19+,20+,21+,22-,23-,24-,25-,27+,28-,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 552.71 g/mol, XLogP of 2.23, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163173820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).