5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C33H48O9 — CID 14017536

About 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 14017536) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 14017536
• Molecular Formula: C33H48O9
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.33
• IUPAC Name: 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: CCOCO[C@]12CC[C@H](c3ccc(=O)oc3)[C@@]1(C)CC[C@H]1[C@H]2CCC2=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]21C
• InChI: InChI=1S/C33H48O9/c1-5-38-18-40-33-15-12-23(20-6-9-26(34)39-17-20)32(33,4)14-11-24-25(33)8-7-21-16-22(10-13-31(21,24)3)42-30-29(37)28(36)27(35)19(2)41-30/h6,9,16-17,19,22-25,27-30,35-37H,5,7-8,10-15,18H2,1-4H3/t19-,22-,23+,24-,25+,27-,28+,29+,30-,31-,32+,33-/m0/s1
• InChIKey: OJKQPTMPPPRVKM-JEFMUFCTSA-N
• XLogP: 4.03
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 14017536) is 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

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

The canonical SMILES for 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is CCOCO[C@]12CC[C@H](c3ccc(=O)oc3)[C@@]1(C)CC[C@H]1[C@H]2CCC2=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]21C.

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

The InChIKey is OJKQPTMPPPRVKM-JEFMUFCTSA-N. The full InChI is InChI=1S/C33H48O9/c1-5-38-18-40-33-15-12-23(20-6-9-26(34)39-17-20)32(33,4)14-11-24-25(33)8-7-21-16-22(10-13-31(21,24)3)42-30-29(37)28(36)27(35)19(2)41-30/h6,9,16-17,19,22-25,27-30,35-37H,5,7-8,10-15,18H2,1-4H3/t19-,22-,23+,24-,25+,27-,28+,29+,30-,31-,32+,33-/m0/s1.

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

5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 588.74 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 14017536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).