2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid

C29H46O4 — CID 178090738

IUPAC2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESCOCCCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O4/c1-20(8-6-5-7-17-32-4)24-11-12-25-23-10-9-21-18-22(33-19-27(30)31)13-15-28(21,2)26(23)14-16-29(24,25)3/h8-9,22-26H,5-7,10-19H2,1-4H3,(H,30,31)/b20-8+/t22-,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyFPHDRPKIFUYZJN-KVNHPXETSA-N
MW458.68 g/mol
LogP6.80
Rot. Bonds9

About 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid

2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid (PubChem CID 178090738) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
PubChem CID178090738
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESCOCCCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O4/c1-20(8-6-5-7-17-32-4)24-11-12-25-23-10-9-21-18-22(33-19-27(30)31)13-15-28(21,2)26(23)14-16-29(24,25)3/h8-9,22-26H,5-7,10-19H2,1-4H3,(H,30,31)/b20-8+/t22-,23-,24+,25-,26-,28-,29+/m0/s1
InChIKeyFPHDRPKIFUYZJN-KVNHPXETSA-N
XLogP6.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid with MolForge

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Related Compounds

[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-8-methoxyoct-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 178179148
[10,13-dimethyl-17-[(E)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167996248
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71315304
[17-[(E)-1-methoxyprop-1-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6090533
2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 45103137
2-[[(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 125034210
1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(2R,3S)-3-acetyloxy-6-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-5-methoxypent-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 178179191
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
CID 59761024
CID 59761024

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid (CID 178090738) is 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid is COCCCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The InChIKey is FPHDRPKIFUYZJN-KVNHPXETSA-N. The full InChI is InChI=1S/C29H46O4/c1-20(8-6-5-7-17-32-4)24-11-12-25-23-10-9-21-18-22(33-19-27(30)31)13-15-28(21,2)26(23)14-16-29(24,25)3/h8-9,22-26H,5-7,10-19H2,1-4H3,(H,30,31)/b20-8+/t22-,23-,24+,25-,26-,28-,29+/m0/s1.
What are the key properties of 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid has a molecular weight of 458.68 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid is sourced from PubChem (CID 178090738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).