5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid

C30H42O4 — CID 14682641

IUPAC5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid
SMILESC[C@H](Cc1cc(C(=O)O)co1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H42O4/c1-18(15-20-16-19(17-34-20)26(32)33)21-9-13-30(6)23-7-8-24-27(2,3)25(31)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16-18,21-22,24H,8-15H2,1-6H3,(H,32,33)/t18-,21-,22+,24+,28-,29-,30+/m1/s1
InChIKeyQTLKLLVRFGYMRM-WCQWHSLGSA-N
MW466.66 g/mol
LogP7.33
Rot. Bonds4

About 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid

5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid (PubChem CID 14682641) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid
PubChem CID14682641
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid
SMILESC[C@H](Cc1cc(C(=O)O)co1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H42O4/c1-18(15-20-16-19(17-34-20)26(32)33)21-9-13-30(6)23-7-8-24-27(2,3)25(31)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16-18,21-22,24H,8-15H2,1-6H3,(H,32,33)/t18-,21-,22+,24+,28-,29-,30+/m1/s1
InChIKeyQTLKLLVRFGYMRM-WCQWHSLGSA-N
XLogP7.33
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid (CID 14682641) is 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid is C[C@H](Cc1cc(C(=O)O)co1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid?
The InChIKey is QTLKLLVRFGYMRM-WCQWHSLGSA-N. The full InChI is InChI=1S/C30H42O4/c1-18(15-20-16-19(17-34-20)26(32)33)21-9-13-30(6)23-7-8-24-27(2,3)25(31)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16-18,21-22,24H,8-15H2,1-6H3,(H,32,33)/t18-,21-,22+,24+,28-,29-,30+/m1/s1.
What are the key properties of 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid?
5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid has a molecular weight of 466.66 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propyl]furan-3-carboxylic acid is sourced from PubChem (CID 14682641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).