[(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

C30H42O7 — CID 134139542

About [(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

[(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 (PubChem CID 134139542) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 134139542
• Molecular Formula: C30H42O7
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.29
• IUPAC Name: [(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
• SMILES: CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@H]12
• InChI: InChI=1S/C30H42O7/c1-15-12-22(37-27(34)16(15)2)17(3)21-14-23(36-18(4)31)26-19-13-25(33)30(35)10-7-8-24(32)29(30,6)20(19)9-11-28(21,26)5/h7-8,17,19-23,25-26,33,35H,9-14H2,1-6H3/t17-,19+,20-,21+,22+,23-,25+,26+,28+,29-,30-/m0/s1
• InChIKey: CHIZNGYJETWLOP-NTOLXTIXSA-N
• XLogP: 3.91
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@H]12.

What is the InChIKey of [(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?

The InChIKey is CHIZNGYJETWLOP-NTOLXTIXSA-N. The full InChI is InChI=1S/C30H42O7/c1-15-12-22(37-27(34)16(15)2)17(3)21-14-23(36-18(4)31)26-19-13-25(33)30(35)10-7-8-24(32)29(30,6)20(19)9-11-28(21,26)5/h7-8,17,19-23,25-26,33,35H,9-14H2,1-6H3/t17-,19+,20-,21+,22+,23-,25+,26+,28+,29-,30-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 514.66 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 134139542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).