(2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid

C25H38O5 — CID 155062663

About (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid

(2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid (PubChem CID 155062663) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid
• PubChem CID: 155062663
• Molecular Formula: C25H38O5
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.27
• IUPAC Name: (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid
• SMILES: C[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(OC(=O)OC[C@H](C)C(=O)O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
• InChI: InChI=1S/C25H38O5/c1-15(22(26)27)14-29-23(28)30-18-9-11-25(4)17(13-18)6-7-19-20-8-5-16(2)24(20,3)12-10-21(19)25/h6,15-16,18-21H,5,7-14H2,1-4H3,(H,26,27)/t15-,16+,18?,19+,20+,21+,24-,25+/m0/s1
• InChIKey: PXOZJNLMCIURQT-RKYSSPPDSA-N
• XLogP: 5.83
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid?

The IUPAC name of (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid (CID 155062663) is (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid.

What is the SMILES notation for (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid?

The canonical SMILES for (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid is C[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(OC(=O)OC[C@H](C)C(=O)O)CC[C@@]4(C)[C@@H]3CC[C@@]12C.

What is the InChIKey of (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid?

The InChIKey is PXOZJNLMCIURQT-RKYSSPPDSA-N. The full InChI is InChI=1S/C25H38O5/c1-15(22(26)27)14-29-23(28)30-18-9-11-25(4)17(13-18)6-7-19-20-8-5-16(2)24(20,3)12-10-21(19)25/h6,15-16,18-21H,5,7-14H2,1-4H3,(H,26,27)/t15-,16+,18?,19+,20+,21+,24-,25+/m0/s1.

What are the key properties of (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid?

(2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid has a molecular weight of 418.57 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-3-[[(8R,9R,10S,13S,14R,17R)-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propanoic acid is sourced from PubChem (CID 155062663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).