(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid

C30H46O4 — CID 10528367

About (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid (PubChem CID 10528367) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid
• PubChem CID: 10528367
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid
• SMILES: C=C(C[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
• InChI: InChI=1S/C30H46O4/c1-17(2)18(3)15-19(26(33)34)25-22(31)16-30(8)21-9-10-23-27(4,5)24(32)12-13-28(23,6)20(21)11-14-29(25,30)7/h9,11,17,19,22-25,31-32H,3,10,12-16H2,1-2,4-8H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1
• InChIKey: UPKSHHUPXBZEGR-WIUKAADNSA-N
• XLogP: 6.15
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid?

The IUPAC name of (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid (CID 10528367) is (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid.

What is the SMILES notation for (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid?

The canonical SMILES for (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid is C=C(C[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C.

What is the InChIKey of (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid?

The InChIKey is UPKSHHUPXBZEGR-WIUKAADNSA-N. The full InChI is InChI=1S/C30H46O4/c1-17(2)18(3)15-19(26(33)34)25-22(31)16-30(8)21-9-10-23-27(4,5)24(32)12-13-28(23,6)20(21)11-14-29(25,30)7/h9,11,17,19,22-25,31-32H,3,10,12-16H2,1-2,4-8H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1.

What are the key properties of (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid?

(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid has a molecular weight of 470.69 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid is sourced from PubChem (CID 10528367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).