4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C29H46O7 — CID 125031902

About 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 125031902) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 125031902
• Molecular Formula: C29H46O7
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.32
• IUPAC Name: 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• SMILES: COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]21C
• InChI: InChI=1S/C29H46O7/c1-17(5-11-26(33)35-4)21-8-9-22-20-7-6-18-15-19(36-27(34)12-10-25(31)32)13-14-28(18,2)23(20)16-24(30)29(21,22)3/h17-24,30H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21+,22-,23+,24+,28+,29+/m1/s1
• InChIKey: STCPMHAACLYIJG-LKJNKKLNSA-N
• XLogP: 4.98
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 125031902) is 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]21C.

What is the InChIKey of 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The InChIKey is STCPMHAACLYIJG-LKJNKKLNSA-N. The full InChI is InChI=1S/C29H46O7/c1-17(5-11-26(33)35-4)21-8-9-22-20-7-6-18-15-19(36-27(34)12-10-25(31)32)13-14-28(18,2)23(20)16-24(30)29(21,22)3/h17-24,30H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21+,22-,23+,24+,28+,29+/m1/s1.

What are the key properties of 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 506.68 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 125031902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).