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

C28H38O6 — CID 102066414

IUPAC(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2[C@@H](O)C[C@@H]3[C@]2(C)C[C@H](O)[C@@H]2[C@@]4(C)C(=O)C=CCC4=CC[C@]23O)C1
InChIInChI=1S/C28H38O6/c1-14-11-20(34-25(32)15(14)2)16(3)23-18(29)12-21-26(23,4)13-19(30)24-27(5)17(7-6-8-22(27)31)9-10-28(21,24)33/h6,8-9,16,18-21,23-24,29-30,33H,7,10-13H2,1-5H3/t16-,18+,19+,20-,21-,23+,24-,26+,27-,28-/m1/s1
InChIKeyZBDIHBZTASPJMQ-QXYBTRMGSA-N
MW470.61 g/mol
LogP3.26
Rot. Bonds2

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

(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one (PubChem CID 102066414) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
PubChem CID102066414
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2[C@@H](O)C[C@@H]3[C@]2(C)C[C@H](O)[C@@H]2[C@@]4(C)C(=O)C=CCC4=CC[C@]23O)C1
InChIInChI=1S/C28H38O6/c1-14-11-20(34-25(32)15(14)2)16(3)23-18(29)12-21-26(23,4)13-19(30)24-27(5)17(7-6-8-22(27)31)9-10-28(21,24)33/h6,8-9,16,18-21,23-24,29-30,33H,7,10-13H2,1-5H3/t16-,18+,19+,20-,21-,23+,24-,26+,27-,28-/m1/s1
InChIKeyZBDIHBZTASPJMQ-QXYBTRMGSA-N
XLogP3.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163061407
(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6S,7R,8S,9S,10R,12S,13R,14S,17R)-5,6,7,12-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
CID 10814866
(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 163068068
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
(2R)-2-[(1R)-1-hydroxy-1-[(9R,10R,13R,16R,17R)-16-hydroxy-10,13-dimethyl-1-oxo-4,7,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162984872
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 85136124
(1R,4S,5R,13R,14R,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14-hydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione
CID 23252165
(2R)-2-[1-[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 154790496
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
CID 91809632
[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
CID 134139542
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,6-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 123624509
(1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
CID 163045002

Frequently Asked Questions

What is the IUPAC name of (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one (CID 102066414) is (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one is CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2[C@@H](O)C[C@@H]3[C@]2(C)C[C@H](O)[C@@H]2[C@@]4(C)C(=O)C=CCC4=CC[C@]23O)C1.
What is the InChIKey of (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one?
The InChIKey is ZBDIHBZTASPJMQ-QXYBTRMGSA-N. The full InChI is InChI=1S/C28H38O6/c1-14-11-20(34-25(32)15(14)2)16(3)23-18(29)12-21-26(23,4)13-19(30)24-27(5)17(7-6-8-22(27)31)9-10-28(21,24)33/h6,8-9,16,18-21,23-24,29-30,33H,7,10-13H2,1-5H3/t16-,18+,19+,20-,21-,23+,24-,26+,27-,28-/m1/s1.
What are the key properties of (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one?
(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one has a molecular weight of 470.61 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 102066414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).