(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

C28H36O5 — CID 162984872

IUPAC(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
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@H](O)CC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1
InChIInChI=1S/C28H36O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)24-21(29)14-20-18-10-9-17-7-6-8-22(30)27(17,4)19(18)11-12-26(20,24)3/h6,8-9,19,21,23-24,29,32H,7,10-14H2,1-5H3/t19-,21-,23-,24+,26+,27+,28+/m1/s1
InChIKeyRXBMJLOBDBSDOF-CRPGMMHLSA-N
MW452.59 g/mol
LogP4.35
Rot. Bonds2

About (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

(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 (PubChem CID 162984872) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162984872
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(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
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@H](O)CC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1
InChIInChI=1S/C28H36O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)24-21(29)14-20-18-10-9-17-7-6-8-22(30)27(17,4)19(18)11-12-26(20,24)3/h6,8-9,19,21,23-24,29,32H,7,10-14H2,1-5H3/t19-,21-,23-,24+,26+,27+,28+/m1/s1
InChIKeyRXBMJLOBDBSDOF-CRPGMMHLSA-N
XLogP4.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(2R)-2-[(1R)-1-hydroxy-1-[(4S,8S,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 169180515
[(8R,9S,10R,13R,14R,15S,17S)-15-acetyloxy-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490857
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 592382
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-1,4-dione
CID 164617491
(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
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052
(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
(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
(1R,2R,7S,9R,11S,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
CID 162882388
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@H](O)CC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1.
What is the InChIKey of (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?
The InChIKey is RXBMJLOBDBSDOF-CRPGMMHLSA-N. The full InChI is InChI=1S/C28H36O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)24-21(29)14-20-18-10-9-17-7-6-8-22(30)27(17,4)19(18)11-12-26(20,24)3/h6,8-9,19,21,23-24,29,32H,7,10-14H2,1-5H3/t19-,21-,23-,24+,26+,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.59 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162984872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).