[(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

C29H38O10 — CID 162904922

About [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

[(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 162904922) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
• PubChem CID: 162904922
• Molecular Formula: C29H38O10
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1C[C@@]2(O)CC[C@H]3[C@H]([C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H38O10/c1-5-21(31)39-20-13-28(35)10-8-18-23(26(28,3)12-19(20)38-15(2)30)24(33)25(34)27(4)17(9-11-29(18,27)36)16-6-7-22(32)37-14-16/h6-7,14,17-20,23-24,33,35-36H,5,8-13H2,1-4H3/t17-,18+,19+,20-,23-,24+,26-,27+,28+,29+/m1/s1
• InChIKey: VSWMQODHRZHSIR-BLNIQLQTSA-N
• XLogP: 2.01
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate?

The IUPAC name of [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate (CID 162904922) is [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate.

What is the SMILES notation for [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate?

The canonical SMILES for [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)O[C@@H]1C[C@@]2(O)CC[C@H]3[C@H]([C@H](O)C(=O)[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate?

The InChIKey is VSWMQODHRZHSIR-BLNIQLQTSA-N. The full InChI is InChI=1S/C29H38O10/c1-5-21(31)39-20-13-28(35)10-8-18-23(26(28,3)12-19(20)38-15(2)30)24(33)25(34)27(4)17(9-11-29(18,27)36)16-6-7-22(32)37-14-16/h6-7,14,17-20,23-24,33,35-36H,5,8-13H2,1-4H3/t17-,18+,19+,20-,23-,24+,26-,27+,28+,29+/m1/s1.

What are the key properties of [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate?

[(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 546.61 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5S,8S,9S,10R,11S,13R,14S,17R)-2-acetyloxy-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 162904922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).