(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H42O7 — CID 53356277

IUPAC(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@@H]2c3ccc(OC)cc3CC[C@H]2[C@@H]1CC=C
InChIInChI=1S/C29H42O7/c1-5-7-22-21-11-9-17-15-18(34-4)10-12-19(17)20(21)13-14-29(22,3)24(8-6-2)36-28-27(33)26(32)25(31)23(16-30)35-28/h5-6,10,12,15,20-28,30-33H,1-2,7-9,11,13-14,16H2,3-4H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+/m1/s1
InChIKeyLUOKKWQALYGEDU-WRUUHCBNSA-N
MW502.65 g/mol
LogP3.09
Rot. Bonds9

About (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53356277) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53356277
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@@H]2c3ccc(OC)cc3CC[C@H]2[C@@H]1CC=C
InChIInChI=1S/C29H42O7/c1-5-7-22-21-11-9-17-15-18(34-4)10-12-19(17)20(21)13-14-29(22,3)24(8-6-2)36-28-27(33)26(32)25(31)23(16-30)35-28/h5-6,10,12,15,20-28,30-33H,1-2,7-9,11,13-14,16H2,3-4H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+/m1/s1
InChIKeyLUOKKWQALYGEDU-WRUUHCBNSA-N
XLogP3.09
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53356275
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,2S,7R,8S,11S)-15-methoxy-8-methyl-7-tetracyclo[9.8.0.02,8.012,17]nonadeca-4,12(17),13,15-tetraenyl]oxy]oxane-3,4,5-triol
CID 53354879
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
CID 101249766
(8R,9S,13S,14S)-13-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54417088
(8R,9S,13S,14S)-13-methyl-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172870367
[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 53355952
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191
sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate
CID 102102163
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53356277) is (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@@H]2c3ccc(OC)cc3CC[C@H]2[C@@H]1CC=C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LUOKKWQALYGEDU-WRUUHCBNSA-N. The full InChI is InChI=1S/C29H42O7/c1-5-7-22-21-11-9-17-15-18(34-4)10-12-19(17)20(21)13-14-29(22,3)24(8-6-2)36-28-27(33)26(32)25(31)23(16-30)35-28/h5-6,10,12,15,20-28,30-33H,1-2,7-9,11,13-14,16H2,3-4H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 502.65 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53356277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).