3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

C35H56O8 — CID 102147408

About 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 102147408) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 102147408
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
• SMILES: C=C(C)C(O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C(OC(C)=O)C[C@@H]1[C@@]3(C)CCC(OC(=O)CC(=O)O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C35H56O8/c1-20(2)23(37)11-17-35(9,41)22-10-15-34(8)30(22)24(42-21(3)36)18-26-32(6)14-13-27(43-29(40)19-28(38)39)31(4,5)25(32)12-16-33(26,34)7/h22-27,30,37,41H,1,10-19H2,2-9H3,(H,38,39)/t22-,23?,24?,25-,26+,27?,30-,32-,33+,34+,35-/m0/s1
• InChIKey: OPZZIOQITZJLAK-DQXNLRPHSA-N
• XLogP: 6.07
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid (CID 102147408) is 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid.

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

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

What is the InChIKey of 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?

The InChIKey is OPZZIOQITZJLAK-DQXNLRPHSA-N. The full InChI is InChI=1S/C35H56O8/c1-20(2)23(37)11-17-35(9,41)22-10-15-34(8)30(22)24(42-21(3)36)18-26-32(6)14-13-27(43-29(40)19-28(38)39)31(4,5)25(32)12-16-33(26,34)7/h22-27,30,37,41H,1,10-19H2,2-9H3,(H,38,39)/t22-,23?,24?,25-,26+,27?,30-,32-,33+,34+,35-/m0/s1.

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

3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 604.83 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 102147408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).