2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

C27H37NO4 — CID 22823432

IUPAC2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESCC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)CC(=O)O)[C@@]2(C)CC(C#N)=C1CC(=O)O
InChIInChI=1S/C27H37NO4/c1-24(2)20(12-22(29)30)16(15-28)13-26(4)18-9-11-27(5)19(17(18)6-7-21(24)26)8-10-25(27,3)14-23(31)32/h7,17-19H,6,8-14H2,1-5H3,(H,29,30)(H,31,32)/t17-,18+,19+,25-,26-,27+/m1/s1
InChIKeyVQLXBFHIYOWLCD-DODGFVBASA-N
MW439.60 g/mol
LogP5.97
Rot. Bonds4

About 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 22823432) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID22823432
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
SMILESCC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)CC(=O)O)[C@@]2(C)CC(C#N)=C1CC(=O)O
InChIInChI=1S/C27H37NO4/c1-24(2)20(12-22(29)30)16(15-28)13-26(4)18-9-11-27(5)19(17(18)6-7-21(24)26)8-10-25(27,3)14-23(31)32/h7,17-19H,6,8-14H2,1-5H3,(H,29,30)(H,31,32)/t17-,18+,19+,25-,26-,27+/m1/s1
InChIKeyVQLXBFHIYOWLCD-DODGFVBASA-N
XLogP5.97
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 22823432) is 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is CC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)CC(=O)O)[C@@]2(C)CC(C#N)=C1CC(=O)O.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is VQLXBFHIYOWLCD-DODGFVBASA-N. The full InChI is InChI=1S/C27H37NO4/c1-24(2)20(12-22(29)30)16(15-28)13-26(4)18-9-11-27(5)19(17(18)6-7-21(24)26)8-10-25(27,3)14-23(31)32/h7,17-19H,6,8-14H2,1-5H3,(H,29,30)(H,31,32)/t17-,18+,19+,25-,26-,27+/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 439.60 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 22823432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).