(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one

C28H42O8 — CID 163090369

IUPAC(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1
InChIInChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18-,19+,21-,22-,24-,25+,26-,27-,28+/m1/s1
InChIKeyAYSGOPOJGPEGSU-ODBLMDAOSA-N
MW506.64 g/mol
LogP1.79
Rot. Bonds3

About (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one

(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 163090369) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID163090369
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1
InChIInChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18-,19+,21-,22-,24-,25+,26-,27-,28+/m1/s1
InChIKeyAYSGOPOJGPEGSU-ODBLMDAOSA-N
XLogP1.79
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 162860422
(2R)-2-[(R)-hydroxy-methoxy-[(5R,6R,8R,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 10962695
(2R)-2-[(S)-hydroxy-methoxy-[(5R,6R,8R,9S,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]methyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 101241669
(2R)-2-[(1R)-1-[(4S,8R,9S,10R,13R,14R,17S)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 15411316
2-[(1R)-1-[(4S,10R,13R,14R)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10298901
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 163047876
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-9,11,12,15,16,17-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162860543
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 131751517
(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,12-dione
CID 171124460
2-[(1S)-1-hydroxy-1-[(4S,5S,6R,8R,9S,10R,13S,14R,15S,17S)-4,5,6,14,17-pentahydroxy-15-methoxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 16757498
(1S,2R,5S,6S,7S,9S,11R,12R,14S,16R,17R)-5,6-dihydroxy-16-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,13-dioxahexacyclo[9.8.0.02,7.07,9.012,14.012,17]nonadecan-3-one
CID 15250946
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-6-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 73324179

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one (CID 163090369) is (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CCCC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1.
What is the InChIKey of (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is AYSGOPOJGPEGSU-ODBLMDAOSA-N. The full InChI is InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18-,19+,21-,22-,24-,25+,26-,27-,28+/m1/s1.
What are the key properties of (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one?
(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 506.64 g/mol, XLogP of 1.79, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 163090369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).