2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid

C21H28O3 — CID 67189608

IUPAC2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESCO[C@@H]1CC[C@H]2[C@@H]3C=CC4=C(CC(=O)O)CC=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-21-11-10-16-15-5-3-4-13(12-20(22)23)14(15)6-7-17(16)18(21)8-9-19(21)24-2/h3,5-7,15-19H,4,8-12H2,1-2H3,(H,22,23)/t15-,16+,17+,18-,19+,21-/m0/s1
InChIKeyKTLOWIWBQXUIDC-PLYBDPPMSA-N
MW328.45 g/mol
LogP4.36
Rot. Bonds3

About 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid

2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid (PubChem CID 67189608) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
PubChem CID67189608
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESCO[C@@H]1CC[C@H]2[C@@H]3C=CC4=C(CC(=O)O)CC=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-21-11-10-16-15-5-3-4-13(12-20(22)23)14(15)6-7-17(16)18(21)8-9-19(21)24-2/h3,5-7,15-19H,4,8-12H2,1-2H3,(H,22,23)/t15-,16+,17+,18-,19+,21-/m0/s1
InChIKeyKTLOWIWBQXUIDC-PLYBDPPMSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid (CID 67189608) is 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid is CO[C@@H]1CC[C@H]2[C@@H]3C=CC4=C(CC(=O)O)CC=C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The InChIKey is KTLOWIWBQXUIDC-PLYBDPPMSA-N. The full InChI is InChI=1S/C21H28O3/c1-21-11-10-16-15-5-3-4-13(12-20(22)23)14(15)6-7-17(16)18(21)8-9-19(21)24-2/h3,5-7,15-19H,4,8-12H2,1-2H3,(H,22,23)/t15-,16+,17+,18-,19+,21-/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid has a molecular weight of 328.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S,17R)-17-methoxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid is sourced from PubChem (CID 67189608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).