ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid

C29H56O5 — CID 145364620

About ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid

ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid (PubChem CID 145364620) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid.

Molecular Properties

• Compound Name: ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
• PubChem CID: 145364620
• Molecular Formula: C29H56O5
• Molecular Weight: 484.76 g/mol
• Exact Mass: 484.41
• IUPAC Name: ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid
• SMILES: CC.CC.CC.CC12CCCCC1CCC1C2CCC2(C)C1C(O)(O)CC2(O)CCCC(=O)O
• InChI: InChI=1S/C23H38O5.3C2H6/c1-20-11-4-3-6-15(20)8-9-16-17(20)10-13-21(2)19(16)23(27,28)14-22(21,26)12-5-7-18(24)25;3*1-2/h15-17,19,26-28H,3-14H2,1-2H3,(H,24,25);3*1-2H3
• InChIKey: KVEDMZRYLMXKHM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.76
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid?

The IUPAC name of ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid (CID 145364620) is ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid.

What is the SMILES notation for ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid?

The canonical SMILES for ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid is CC.CC.CC.CC12CCCCC1CCC1C2CCC2(C)C1C(O)(O)CC2(O)CCCC(=O)O.

What is the InChIKey of ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid?

The InChIKey is KVEDMZRYLMXKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5.3C2H6/c1-20-11-4-3-6-15(20)8-9-16-17(20)10-13-21(2)19(16)23(27,28)14-22(21,26)12-5-7-18(24)25;3*1-2/h15-17,19,26-28H,3-14H2,1-2H3,(H,24,25);3*1-2H3.

What are the key properties of ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid?

ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid has a molecular weight of 484.76 g/mol, XLogP of 6.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(15,15,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid is sourced from PubChem (CID 145364620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).