(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

C27H38O7 — CID 53354879

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC=CC[C@@H]12
InChIInChI=1S/C27H38O7/c1-27-12-11-18-17-10-8-16(32-2)13-15(17)7-9-19(18)20(27)5-3-4-6-22(27)34-26-25(31)24(30)23(29)21(14-28)33-26/h3-4,8,10,13,18-26,28-31H,5-7,9,11-12,14H2,1-2H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27+/m1/s1
InChIKeyJMTGDFULTKSKQT-UBILIORQSA-N
MW474.59 g/mol
LogP2.29
Rot. Bonds4

About (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

(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 (PubChem CID 53354879) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53354879
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC=CC[C@@H]12
InChIInChI=1S/C27H38O7/c1-27-12-11-18-17-10-8-16(32-2)13-15(17)7-9-19(18)20(27)5-3-4-6-22(27)34-26-25(31)24(30)23(29)21(14-28)33-26/h3-4,8,10,13,18-26,28-31H,5-7,9,11-12,14H2,1-2H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27+/m1/s1
InChIKeyJMTGDFULTKSKQT-UBILIORQSA-N
XLogP2.29
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.29
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-(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 with MolForge

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Related Compounds

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
(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
(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
[(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
(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
(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
(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
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC=CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JMTGDFULTKSKQT-UBILIORQSA-N. The full InChI is InChI=1S/C27H38O7/c1-27-12-11-18-17-10-8-16(32-2)13-15(17)7-9-19(18)20(27)5-3-4-6-22(27)34-26-25(31)24(30)23(29)21(14-28)33-26/h3-4,8,10,13,18-26,28-31H,5-7,9,11-12,14H2,1-2H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.59 g/mol, XLogP of 2.29, 4 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-(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 is sourced from PubChem (CID 53354879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).