3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

C35H56O9 — CID 162856023

About 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 162856023) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 162856023
• Molecular Formula: C35H56O9
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.39
• IUPAC Name: 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
• SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@]3(C)CC[C@@H](C(C)(C)O)O3)[C@@H]12
• InChI: InChI=1S/C35H56O9/c1-20(36)42-21-18-23-31(6)13-11-24(43-27(39)19-26(37)38)29(2,3)22(31)10-14-32(23,7)33(8)16-17-35(41,28(21)33)34(9)15-12-25(44-34)30(4,5)40/h21-25,28,40-41H,10-19H2,1-9H3,(H,37,38)/t21-,22-,23+,24-,25+,28+,31+,32-,33-,34+,35+/m1/s1
• InChIKey: NNUWDZQRBJQJKD-UAPXUYNASA-N
• XLogP: 5.42
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid (CID 162856023) is 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid is CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@@](O)([C@]3(C)CC[C@@H](C(C)(C)O)O3)[C@@H]12.

What is the InChIKey of 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?

The InChIKey is NNUWDZQRBJQJKD-UAPXUYNASA-N. The full InChI is InChI=1S/C35H56O9/c1-20(36)42-21-18-23-31(6)13-11-24(43-27(39)19-26(37)38)29(2,3)22(31)10-14-32(23,7)33(8)16-17-35(41,28(21)33)34(9)15-12-25(44-34)30(4,5)40/h21-25,28,40-41H,10-19H2,1-9H3,(H,37,38)/t21-,22-,23+,24-,25+,28+,31+,32-,33-,34+,35+/m1/s1.

What are the key properties of 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?

3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 620.82 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 162856023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).