methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

C26H38O6 — CID 162965763

IUPACmethyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3/t16-,17+,18-,23-,24-,25+,26-/m0/s1
InChIKeyQTTUBTNSWLIYPX-NLEXNQRLSA-N
MW446.58 g/mol
LogP3.72
Rot. Bonds2

About methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate (PubChem CID 162965763) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
PubChem CID162965763
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namemethyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3/t16-,17+,18-,23-,24-,25+,26-/m0/s1
InChIKeyQTTUBTNSWLIYPX-NLEXNQRLSA-N
XLogP3.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
CID 99567936
methyl (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 15297586
methyl (1S,2S,5R,7R,9R,10S,13R,15R)-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,17-trioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 46834284
methyl (3S,5S,8S,9S,10R,13R,14R,16R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 38360344
methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 124910047
methyl (3S,5S,8S,9S,14R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 163066978
methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11443935
methyl (2S,4aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 5319667
methyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10950995
methyl (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 124722535
methyl (2S,4aS,6aR,6aR,6bS,8aS,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 11908326
methane;methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 144693400

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The IUPAC name of methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate (CID 162965763) is methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate.
What is the SMILES notation for methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The canonical SMILES for methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate is COC(=O)[C@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@@]3(CO)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The InChIKey is QTTUBTNSWLIYPX-NLEXNQRLSA-N. The full InChI is InChI=1S/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3/t16-,17+,18-,23-,24-,25+,26-/m0/s1.
What are the key properties of methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate has a molecular weight of 446.58 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate is sourced from PubChem (CID 162965763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).