(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

C26H38O7 — CID 53356275

IUPAC(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
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@]1(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H38O7/c1-4-5-20-19-8-6-15-12-16(31-3)7-9-17(15)18(19)10-11-26(20,2)14-32-25-24(30)23(29)22(28)21(13-27)33-25/h4,7,9,12,18-25,27-30H,1,5-6,8,10-11,13-14H2,2-3H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-/m1/s1
InChIKeyGOZNCHYDRHFZRF-RAIBZATRSA-N
MW462.58 g/mol
LogP2.15
Rot. Bonds7

About (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

(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 (PubChem CID 53356275) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53356275
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(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
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@]1(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H38O7/c1-4-5-20-19-8-6-15-12-16(31-3)7-9-17(15)18(19)10-11-26(20,2)14-32-25-24(30)23(29)22(28)21(13-27)33-25/h4,7,9,12,18-25,27-30H,1,5-6,8,10-11,13-14H2,2-3H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-/m1/s1
InChIKeyGOZNCHYDRHFZRF-RAIBZATRSA-N
XLogP2.15
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.15
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-[[(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 with MolForge

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Related Compounds

(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
[(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
(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
(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
[(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
[(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
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,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@]1(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is GOZNCHYDRHFZRF-RAIBZATRSA-N. The full InChI is InChI=1S/C26H38O7/c1-4-5-20-19-8-6-15-12-16(31-3)7-9-17(15)18(19)10-11-26(20,2)14-32-25-24(30)23(29)22(28)21(13-27)33-25/h4,7,9,12,18-25,27-30H,1,5-6,8,10-11,13-14H2,2-3H3/t18-,19-,20+,21-,22+,23+,24-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.58 g/mol, XLogP of 2.15, 7 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-[[(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 is sourced from PubChem (CID 53356275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).